Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=59735 datafilename=mo_orbital_nwchemarrows.out-660596-2021-1-29-23:37:1 argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS scratch_dir /home/bylaska/Projects/Work/RUNARROWS ######################### START NWCHEM INPUT DECK - NWJOB 116079 ######################## # # NWChemJobId: 600ee25715567923e505829e # # NWChem Input Generation (tnt_submit5) - The current time is Mon Jan 25 07:22:58 2021 # - adding tag homolumoresubmitjob:59735:homolumoresubmitjob osmiles:CO[C]1[C@@H](O)C[C@H]([C@@H]([C]1N(=O)=O)O)N(=O)=O:osmiles to input deck. # # - pubchem_synonyms = [''] # # - queue_number = 116079 # - mformula = C7H10N2O7 # - name = /srv/arrows/Projects/Work/homolumo-59735.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{-2} basisHZ{default} property{mo_coefficients} # - smiles = CO[C]1[C@@H](O)C[C@H]([C@@H]([C]1N(=O)=O)O)N(=O)=O # - csmiles = CO[C]1[C@@H](O)C[C@H]([C@@H]([C]1N(=O)=O)O)N(=O)=O # - InChI = InChI=1S/C7H10N2O7/c1-16-7-4(10)2-3(8(12)13)6(11)5(7)9(14)15/h3-4,6,10-11H,2H2,1H3/t3-,4+,6+/m1/s1 # - InChIKey = GLMPHKVILARQHP-IWGUZYHVSA-N # - pubchem_cid = 0 # - pubchem_smiles = # - pubchem_iupac = # - pubchem_synonym0 = # - theory = dft # - pspw4 = False # - paw = False # - xc = b3lyp # - basis = 6-311++G(2d,2p) # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = b3lyp # - basis_property = 6-311++G(2d,2p) # - basisHZ_property = default # - type = cb # - solvation_type = COSMO # - charge = -2 # - mult = 1 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - machine = Shirky # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # H # # # \ # O O \ H # \_ _/ \ _/ # \_ \_ _/ _/ | _/ # \_ \ / _/ \ _/ # \ / \ _/ # N H __________/ # | # | # | # | | # | | # H H | | # | | # _\ | # \ / | | # \ \ \ _. O # \ \ | _/ \_ _ # \ \\ __/ \__ _/ # \| __/ \__ _/ # \ _/ \_ _/ # O ___________/ \_._/ # | | H # | | # | | # | | / # | | / # | | / # | | / # | | # | | # H | || | || |_ ___________ O # | / \_ _/ \ # / \__ __/ / # / \__ __/ / / # / \_ _/ /_/ # / \__/ / _/ # / \ / _/ # ______ / \ / # O N / \ H # ______ / \ # / \ # / \ # \ \ # \ \ H H # \ \ # \ \ # # O # # # # # title "swnc: cb theory=dft xc=b3lyp formula=C7H10N2O7 charge=-2 mult=1" #machinejob:Shirky #vtag= homolumoresubmitjob:59735:homolumoresubmitjob osmiles:CO[C]1[C@@H](O)C[C@H]([C@@H]([C]1N(=O)=O)O)N(=O)=O:osmiles echo start dft-b3lyp-116079 memory 1900 mb charge -2 geometry units angstroms print xyz noautosym noautoz C -2.277770 -2.474923 0.700435 O -2.467980 -1.407654 -0.220747 C -1.365956 -0.560373 -0.393030 C -0.627518 -0.011841 0.686871 N -1.132137 0.216929 1.922014 O -0.304298 0.534014 2.921597 O -2.391874 0.123157 2.184659 C 0.841761 0.395023 0.509699 C 1.344014 -0.062450 -0.854207 H 1.491660 -1.138200 -0.838292 C 0.341031 0.349121 -1.940879 H 0.124129 1.411397 -1.835044 H 0.766654 0.200803 -2.934045 C -0.942082 -0.456745 -1.793624 O -1.987387 0.153516 -2.692983 N 2.689186 0.500484 -1.161112 O 2.801299 1.741338 -1.267004 O 3.623156 -0.295576 -1.421084 O 1.682589 -0.162836 1.514919 H -3.136062 -3.144766 0.583292 H -2.249716 -2.100856 1.724669 H -1.355276 -3.032195 0.477142 H 0.921655 1.489456 0.544863 H -0.824085 -1.442966 -2.266123 H -2.544757 0.654528 -2.081763 H 1.123805 0.021975 2.322943 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 print "final vectors" direct noio grid nodisk mult 1 xc b3lyp iterations 5001 end unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 2.096000 1.576000 1.635000 1.635000 2.126000 1.576000 1.576000 2.096000 2.096000 1.172000 2.096000 1.172000 1.172000 2.096000 1.576000 2.126000 1.576000 1.576000 1.576000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-b3lyp-116079.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 62 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-116079.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 63 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 116079 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2015 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 = arrow6 program = /home/bylaska/bin/nwchem date = Fri Jan 29 19:22:04 2021 compiled = Sat_Jan_20_22:21:11_2018 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = 29635 ga revision = N/A input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw prefix = dft-b3lyp-116079. data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-116079.db status = startup nproc = 32 time left = -1s Memory information ------------------ heap = 62259198 doubles = 475.0 Mbytes stack = 62259195 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036793 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /home/bylaska/Projects/Work/RUNARROWS 0 scratch = /home/bylaska/Projects/Work/RUNARROWS NWChem Input Module ------------------- swnc: cb theory=dft xc=b3lyp formula=C7H10N2O7 charge=-2 mult=1 --------------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -2.25106730 -2.36423129 0.77690711 2 O 8.0000 -2.44127730 -1.29696229 -0.14427489 3 C 6.0000 -1.33925330 -0.44968129 -0.31655789 4 C 6.0000 -0.60081530 0.09885071 0.76334311 5 N 7.0000 -1.10543430 0.32762071 1.99848611 6 O 8.0000 -0.27759530 0.64470571 2.99806911 7 O 8.0000 -2.36517130 0.23384871 2.26113111 8 C 6.0000 0.86846370 0.50571471 0.58617111 9 C 6.0000 1.37071670 0.04824171 -0.77773489 10 H 1.0000 1.51836270 -1.02750829 -0.76181989 11 C 6.0000 0.36773370 0.45981271 -1.86440689 12 H 1.0000 0.15083170 1.52208871 -1.75857189 13 H 1.0000 0.79335670 0.31149471 -2.85757289 14 C 6.0000 -0.91537930 -0.34605329 -1.71715189 15 O 8.0000 -1.96068430 0.26420771 -2.61651089 16 N 7.0000 2.71588870 0.61117571 -1.08463989 17 O 8.0000 2.82800170 1.85202971 -1.19053189 18 O 8.0000 3.64985870 -0.18488429 -1.34461189 19 O 8.0000 1.70929170 -0.05214429 1.59139111 20 H 1.0000 -3.10935930 -3.03407429 0.65976411 21 H 1.0000 -2.22301330 -1.99016429 1.80114111 22 H 1.0000 -1.32857330 -2.92150329 0.55361411 23 H 1.0000 0.94835770 1.60014771 0.62133511 24 H 1.0000 -0.79738230 -1.33227429 -2.18965089 25 H 1.0000 -2.51805430 0.76521971 -2.00529089 26 H 1.0000 1.15050770 0.13266671 2.39941511 Atomic Mass ----------- C 12.000000 O 15.994910 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 1224.0953559878 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 -0.0000000000 -0.0000000000 XYZ format geometry ------------------- 26 geometry C -2.25106730 -2.36423129 0.77690711 O -2.44127730 -1.29696229 -0.14427489 C -1.33925330 -0.44968129 -0.31655789 C -0.60081530 0.09885071 0.76334311 N -1.10543430 0.32762071 1.99848611 O -0.27759530 0.64470571 2.99806911 O -2.36517130 0.23384871 2.26113111 C 0.86846370 0.50571471 0.58617111 C 1.37071670 0.04824171 -0.77773489 H 1.51836270 -1.02750829 -0.76181989 C 0.36773370 0.45981271 -1.86440689 H 0.15083170 1.52208871 -1.75857189 H 0.79335670 0.31149471 -2.85757289 C -0.91537930 -0.34605329 -1.71715189 O -1.96068430 0.26420771 -2.61651089 N 2.71588870 0.61117571 -1.08463989 O 2.82800170 1.85202971 -1.19053189 O 3.64985870 -0.18488429 -1.34461189 O 1.70929170 -0.05214429 1.59139111 H -3.10935930 -3.03407429 0.65976411 H -2.22301330 -1.99016429 1.80114111 H -1.32857330 -2.92150329 0.55361411 H 0.94835770 1.60014771 0.62133511 H -0.79738230 -1.33227429 -2.18965089 H -2.51805430 0.76521971 -2.00529089 H 1.15050770 0.13266671 2.39941511 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 O | 1 C | 2.68834 | 1.42261 3 C | 2 O | 2.64698 | 1.40072 4 C | 3 C | 2.68072 | 1.41858 5 N | 4 C | 2.55816 | 1.35372 6 O | 5 N | 2.52477 | 1.33605 7 O | 5 N | 2.43820 | 1.29024 8 C | 4 C | 2.90041 | 1.53483 9 C | 8 C | 2.87945 | 1.52374 10 H | 9 C | 2.05215 | 1.08595 11 C | 9 C | 2.90073 | 1.53500 12 H | 11 C | 2.05857 | 1.08935 13 H | 11 C | 2.06104 | 1.09066 14 C | 3 C | 2.77222 | 1.46699 14 C | 11 C | 2.87678 | 1.52233 15 O | 14 C | 2.84962 | 1.50795 16 N | 9 C | 2.81599 | 1.49016 17 O | 16 N | 2.36291 | 1.25040 18 O | 16 N | 2.37053 | 1.25443 19 O | 8 C | 2.69156 | 1.42431 20 H | 1 C | 2.06930 | 1.09502 21 H | 1 C | 2.06125 | 1.09077 22 H | 1 C | 2.07991 | 1.10064 23 H | 8 C | 2.07475 | 1.09791 24 H | 14 C | 2.07854 | 1.09991 25 H | 15 O | 1.82754 | 0.96709 26 H | 19 O | 1.88906 | 0.99965 ------------------------------------------------------------------------------ number of included internuclear distances: 26 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 O | 1 C | 20 H | 106.55 2 O | 1 C | 21 H | 110.74 2 O | 1 C | 22 H | 111.13 20 H | 1 C | 21 H | 109.29 20 H | 1 C | 22 H | 109.00 21 H | 1 C | 22 H | 110.03 1 C | 2 O | 3 C | 115.36 2 O | 3 C | 4 C | 123.35 2 O | 3 C | 14 C | 112.80 4 C | 3 C | 14 C | 123.30 3 C | 4 C | 5 N | 124.46 3 C | 4 C | 8 C | 120.86 5 N | 4 C | 8 C | 114.67 4 C | 5 N | 6 O | 119.46 4 C | 5 N | 7 O | 122.51 6 O | 5 N | 7 O | 118.03 4 C | 8 C | 9 C | 109.83 4 C | 8 C | 19 O | 112.32 4 C | 8 C | 23 H | 109.28 9 C | 8 C | 19 O | 108.64 9 C | 8 C | 23 H | 107.70 19 O | 8 C | 23 H | 108.96 8 C | 9 C | 10 H | 109.21 8 C | 9 C | 11 C | 109.74 8 C | 9 C | 16 N | 111.62 10 H | 9 C | 11 C | 111.40 10 H | 9 C | 16 N | 104.74 11 C | 9 C | 16 N | 110.04 9 C | 11 C | 12 H | 108.83 9 C | 11 C | 13 H | 110.68 9 C | 11 C | 14 C | 109.90 12 H | 11 C | 13 H | 107.38 12 H | 11 C | 14 C | 109.82 13 H | 11 C | 14 C | 110.18 3 C | 14 C | 11 C | 111.92 3 C | 14 C | 15 O | 113.44 3 C | 14 C | 24 H | 112.20 11 C | 14 C | 15 O | 108.20 11 C | 14 C | 24 H | 110.04 15 O | 14 C | 24 H | 100.43 14 C | 15 O | 25 H | 103.43 9 C | 16 N | 17 O | 118.25 9 C | 16 N | 18 O | 118.36 17 O | 16 N | 18 O | 123.06 8 C | 19 O | 26 H | 99.68 ------------------------------------------------------------------------------ number of included internuclear angles: 45 ============================================================================== warning:::::::::::::: from_nwchemrc NWCHEM_BASIS_LIBRARY set to: but file does not exist ! using compiled in library Basis "ao basis" -> "" (cartesian) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 4.56324000E+03 0.001967 1 S 6.82024000E+02 0.015231 1 S 1.54973000E+02 0.076127 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 4 S 4.83456000E-01 1.000000 5 P 4.83456000E-01 1.000000 6 S 1.45585000E-01 1.000000 7 P 1.45585000E-01 1.000000 8 S 4.38000000E-02 1.000000 9 P 4.38000000E-02 1.000000 10 D 1.25200000E+00 1.000000 11 D 3.13000000E-01 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 2 S 3.25840000E-01 1.000000 3 S 1.02741000E-01 1.000000 4 S 3.60000000E-02 1.000000 5 P 1.50000000E+00 1.000000 6 P 3.75000000E-01 1.000000 N (Nitrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 6.29348000E+03 0.001970 1 S 9.49044000E+02 0.014961 1 S 2.18776000E+02 0.073501 1 S 6.36916000E+01 0.248937 1 S 1.88282000E+01 0.602460 1 S 2.72023000E+00 0.256202 2 S 3.06331000E+01 0.111906 2 S 7.02614000E+00 0.921666 2 S 2.11205000E+00 -0.002569 3 P 3.06331000E+01 0.038312 3 P 7.02614000E+00 0.237403 3 P 2.11205000E+00 0.817592 4 S 6.84009000E-01 1.000000 5 P 6.84009000E-01 1.000000 6 S 2.00878000E-01 1.000000 7 P 2.00878000E-01 1.000000 8 S 6.39000000E-02 1.000000 9 P 6.39000000E-02 1.000000 10 D 1.82600000E+00 1.000000 11 D 4.56500000E-01 1.000000 O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 8.58850000E+03 0.001895 1 S 1.29723000E+03 0.014386 1 S 2.99296000E+02 0.070732 1 S 8.73771000E+01 0.240001 1 S 2.56789000E+01 0.594797 1 S 3.74004000E+00 0.280802 2 S 4.21175000E+01 0.113889 2 S 9.62837000E+00 0.920811 2 S 2.85332000E+00 -0.003274 3 P 4.21175000E+01 0.036511 3 P 9.62837000E+00 0.237153 3 P 2.85332000E+00 0.819702 4 S 9.05661000E-01 1.000000 5 P 9.05661000E-01 1.000000 6 S 2.55611000E-01 1.000000 7 P 2.55611000E-01 1.000000 8 S 8.45000000E-02 1.000000 9 P 8.45000000E-02 1.000000 10 D 2.58400000E+00 1.000000 11 D 6.46000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=b3lyp formula=C7H10N2O7 charge=-2 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 0.98000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.096 2 8.000 1.576 3 6.000 1.635 4 6.000 1.635 5 7.000 2.126 6 8.000 1.576 7 8.000 1.576 8 6.000 2.096 9 6.000 2.096 10 1.000 1.172 11 6.000 2.096 12 1.000 1.172 13 1.000 1.172 14 6.000 2.096 15 8.000 1.576 16 7.000 2.126 17 8.000 1.576 18 8.000 1.576 19 8.000 1.576 20 1.000 1.172 21 1.000 1.172 22 1.000 1.172 23 1.000 1.172 24 1.000 1.172 25 1.000 1.172 26 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -4.25390037 -4.46774931 1.46814157 2.096 2 -4.61334515 -2.45090334 -0.27264000 1.576 3 -2.53082176 -0.84977441 -0.59820766 1.635 4 -1.13537628 0.18680076 1.44250932 1.635 5 -2.08896792 0.61911338 3.77659115 2.126 6 -0.52457904 1.21831714 5.66552912 1.576 7 -4.46952566 0.44190999 4.27291823 1.576 8 1.64115843 0.95566224 1.10770279 2.096 9 2.59027898 0.09116362 -1.46970582 2.096 10 2.86928946 -1.94170911 -1.43963084 1.172 11 0.69491594 0.86892003 -3.52321814 2.096 12 0.28503059 2.87633060 -3.32321899 1.172 13 1.49922678 0.58863965 -5.40002975 1.172 14 -1.72981604 -0.65394589 -3.24494654 2.096 15 -3.70515607 0.49928018 -4.94448862 1.576 16 5.13228547 1.15495463 -2.04967218 2.126 17 5.34414832 3.49982868 -2.24977904 1.576 18 6.89723285 -0.34938064 -2.54094802 1.576 19 3.23009296 -0.09853841 3.00729315 1.576 20 -5.87583707 -5.73356903 1.24677339 1.172 21 -4.20088600 -3.76086517 3.40366317 1.172 22 -2.51063948 -5.52084069 1.04617898 1.172 23 1.79213620 3.02384072 1.17415311 1.172 24 -1.50683405 -2.51763334 -4.13784018 1.172 25 -4.75843264 1.44605558 -3.78945030 1.172 26 2.17414431 0.25070374 4.53423710 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 80, 0 ) 0 2 ( 37, 0 ) 0 3 ( 13, 0 ) 0 4 ( 9, 0 ) 0 5 ( 46, 0 ) 0 6 ( 54, 0 ) 0 7 ( 60, 0 ) 0 8 ( 27, 0 ) 0 9 ( 22, 0 ) 0 10 ( 29, 0 ) 0 11 ( 43, 0 ) 0 12 ( 29, 0 ) 0 13 ( 32, 0 ) 0 14 ( 38, 0 ) 0 15 ( 61, 0 ) 0 16 ( 45, 0 ) 0 17 ( 62, 0 ) 0 18 ( 64, 0 ) 0 19 ( 58, 0 ) 0 20 ( 33, 0 ) 0 21 ( 22, 0 ) 0 22 ( 33, 0 ) 0 23 ( 32, 0 ) 0 24 ( 32, 0 ) 0 25 ( 57, 0 ) 0 26 ( 30, 0 ) 0 number of -cosmo- surface points = 1048 molecular surface = 221.148 angstrom**2 molecular volume = 131.105 angstrom**3 G(cav/disp) = 1.966 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 26 No. of electrons : 124 Alpha electrons : 62 Beta electrons : 62 Charge : -2 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: 564 number of shells: 236 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 17.0 434 O 0.60 49 20.0 434 N 0.65 49 19.0 434 H 0.35 45 17.0 434 Grid pruning is: on Number of quadrature shells: 1234 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 : 1.28974E-06 Largest S eigenvalue : 5.68368E-06 !! The overlap matrix has 4 vectors deemed linearly dependent with eigenvalues: 1.29D-06 1.83D-06 4.19D-06 5.68D-06 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -900.74244281 Renormalizing density from 122.00 to 124 Non-variational initial energy ------------------------------ Total energy = -918.229407 1-e energy = -3728.257912 2-e energy = 1585.933149 HOMO = 0.215546 LUMO = 0.240838 Time after variat. SCF: 98.3 Time prior to 1st pass: 98.3 Grid integrated density: 123.994173850851 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62241622 Stack Space remaining (MW): 62.26 62255396 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -906.5785181310 -2.13D+03 9.85D+01 1.42D+01 216.4 d= 0,ls=0.0,diis 2 -894.9377640648 1.16D+01 6.52D+00 1.03D+02 346.1 d= 0,ls=0.0,diis 3 -902.2684503129 -7.33D+00 3.66D+01 3.59D+01 471.0 d= 0,ls=0.5,diis 4 -904.1924651575 -1.92D+00 4.97D+00 3.00D+01 597.7 d= 0,ls=0.5,diis 5 -904.5465572982 -3.54D-01 6.22D+00 2.67D+01 725.6 d= 0,ls=0.5,diis 6 -904.8126630889 -2.66D-01 1.24D+01 2.47D+01 853.3 d= 0,ls=0.5,diis 7 -905.3729225159 -5.60D-01 8.48D+00 1.98D+01 982.1 d= 0,ls=0.5,diis 8 -905.7383731664 -3.65D-01 4.83D+00 1.69D+01 1109.1 d= 0,ls=0.5,diis 9 -905.8610417091 -1.23D-01 1.96D+00 1.61D+01 1237.8 d= 0,ls=0.5,diis 10 -906.0629693956 -2.02D-01 8.18D-01 1.43D+01 1364.4 d= 0,ls=0.5,diis 11 -906.1569982515 -9.40D-02 3.88D+01 1.35D+01 1493.1 d= 0,ls=0.5,diis 12 -908.7124486149 -2.56D+00 2.79D-01 1.01D+00 1605.6 d= 0,ls=0.5,diis 13 -908.8518762621 -1.39D-01 8.05D-02 1.96D-01 1714.4 Resetting Diis d= 0,ls=0.5,diis 14 -908.8689724274 -1.71D-02 2.35D-02 4.49D-02 1815.3 d= 0,ls=0.5,diis 15 -908.8747773952 -5.80D-03 6.78D-03 1.25D-02 1919.4 d= 0,ls=0.5,diis 16 -908.8769420106 -2.16D-03 3.04D-03 4.93D-03 2022.2 d= 0,ls=0.5,diis 17 -908.8782902416 -1.35D-03 2.34D-03 1.26D-03 2124.9 d= 0,ls=0.5,diis 18 -908.8792400050 -9.50D-04 2.02D-03 1.02D-03 2229.5 d= 0,ls=0.5,diis 19 -908.8800430706 -8.03D-04 1.75D-03 8.14D-04 2330.9 d= 0,ls=0.5,diis 20 -908.8807184308 -6.75D-04 1.53D-03 6.74D-04 2431.0 d= 0,ls=0.5,diis 21 -908.8812690043 -5.51D-04 1.33D-03 6.84D-04 2531.6 d= 0,ls=0.5,diis 22 -908.8817230808 -4.54D-04 1.15D-03 6.77D-04 2632.3 d= 0,ls=0.5,diis 23 -908.8821239604 -4.01D-04 9.94D-04 4.85D-04 2734.7 d= 0,ls=0.5,diis 24 -908.8820102837 1.14D-04 8.29D-04 3.15D-03 2837.1 d= 0,ls=0.5,diis 25 -908.8819571495 5.31D-05 6.84D-04 4.72D-03 2939.8 d= 0,ls=0.5,diis 26 -908.8819938753 -3.67D-05 5.72D-04 5.34D-03 3040.2 d= 0,ls=0.5,diis 27 -908.8821115743 -1.18D-04 5.62D-04 5.20D-03 3144.7 d= 0,ls=0.5,diis 28 -908.8821308015 -1.92D-05 5.38D-04 5.64D-03 3249.3 d= 0,ls=0.5,diis 29 -908.8822547246 -1.24D-04 4.22D-04 5.24D-03 3353.7 d= 0,ls=0.5,diis 30 -908.8823408924 -8.62D-05 4.23D-04 5.07D-03 3455.3 d= 0,ls=0.5,diis 31 -908.8824369303 -9.60D-05 3.87D-04 4.73D-03 3560.4 d= 0,ls=0.5,diis 32 -908.8826318847 -1.95D-04 4.16D-04 3.69D-03 3663.0 d= 0,ls=0.5,diis 33 -908.8829425989 -3.11D-04 3.94D-04 1.88D-03 3766.7 d= 0,ls=0.5,diis 34 -908.8831125254 -1.70D-04 3.66D-04 1.08D-03 3867.3 d= 0,ls=0.5,diis 35 -908.8832035898 -9.11D-05 3.05D-04 7.84D-04 3967.6 d= 0,ls=0.5,diis 36 -908.8832732706 -6.97D-05 2.76D-04 5.78D-04 4068.0 d= 0,ls=0.5,diis 37 -908.8833364424 -6.32D-05 2.83D-04 3.63D-04 4168.2 d= 0,ls=0.5,diis 38 -908.8833585482 -2.21D-05 2.76D-04 3.88D-04 4268.2 d= 0,ls=0.5,diis 39 -908.8833707937 -1.22D-05 2.64D-04 4.32D-04 4368.3 d= 0,ls=0.5,diis 40 -908.8833810654 -1.03D-05 2.78D-04 4.66D-04 4470.8 d= 0,ls=0.5,diis 41 -908.8833746891 6.38D-06 2.29D-04 5.89D-04 4573.3 d= 0,ls=0.5,diis 42 -908.8833920911 -1.74D-05 2.03D-04 5.22D-04 4673.6 d= 0,ls=0.5,diis 43 -908.8834065606 -1.45D-05 2.19D-04 4.75D-04 4775.7 d= 0,ls=0.5,diis 44 -908.8834131004 -6.54D-06 2.37D-04 4.80D-04 4876.6 d= 0,ls=0.5,diis 45 -908.8834121399 9.61D-07 1.95D-04 5.26D-04 4976.8 d= 0,ls=0.5,diis 46 -908.8834382650 -2.61D-05 2.08D-04 3.82D-04 5080.8 d= 0,ls=0.5,diis 47 -908.8834684276 -3.02D-05 2.13D-04 2.15D-04 5181.9 d= 0,ls=0.5,diis 48 -908.8834776201 -9.19D-06 2.07D-04 1.96D-04 5284.9 d= 0,ls=0.5,diis 49 -908.8834822790 -4.66D-06 2.08D-04 1.97D-04 5386.9 d= 0,ls=0.5,diis 50 -908.8834831821 -9.03D-07 2.03D-04 2.17D-04 5490.4 d= 0,ls=0.5,diis 51 -908.8834845385 -1.36D-06 1.95D-04 2.26D-04 5593.9 d= 0,ls=0.5,diis 52 -908.8834859449 -1.41D-06 1.78D-04 2.30D-04 5697.6 d= 0,ls=0.5,diis 53 -908.8834902122 -4.27D-06 1.60D-04 2.14D-04 5801.4 d= 0,ls=0.5,diis 54 -908.8834983515 -8.14D-06 1.36D-04 1.70D-04 5904.0 d= 0,ls=0.5,diis 55 -908.8835150395 -1.67D-05 1.72D-04 7.07D-05 6009.7 d= 0,ls=0.5,diis 56 -908.8835157088 -6.69D-07 1.57D-04 8.24D-05 6115.6 d= 0,ls=0.5,diis 57 -908.8835168194 -1.11D-06 1.39D-04 8.51D-05 6215.4 d= 0,ls=0.5,diis 58 -908.8835198871 -3.07D-06 1.21D-04 7.26D-05 6315.6 d= 0,ls=0.5,diis 59 -908.8835238733 -3.99D-06 1.08D-04 5.31D-05 6416.2 d= 0,ls=0.5,diis 60 -908.8835261758 -2.30D-06 9.10D-05 4.42D-05 6516.8 d= 0,ls=0.5,diis 61 -908.8835278209 -1.65D-06 8.09D-05 3.84D-05 6621.4 d= 0,ls=0.5,diis 62 -908.8835292323 -1.41D-06 7.19D-05 3.34D-05 6725.3 d= 0,ls=0.5,diis 63 -908.8835305854 -1.35D-06 6.65D-05 2.82D-05 6832.1 d= 0,ls=0.5,diis 64 -908.8835314982 -9.13D-07 6.02D-05 2.54D-05 6936.9 d= 0,ls=0.5,diis 65 -908.8835320690 -5.71D-07 5.67D-05 2.45D-05 7039.9 d= 0,ls=0.5,diis 66 -908.8835324614 -3.92D-07 5.33D-05 2.41D-05 7143.2 d= 0,ls=0.5,diis 67 -908.8835328136 -3.52D-07 4.96D-05 2.35D-05 7245.8 d= 0,ls=0.5,diis 68 -908.8835331587 -3.45D-07 4.55D-05 2.27D-05 7347.6 d= 0,ls=0.5,diis 69 -908.8835335677 -4.09D-07 4.38D-05 2.12D-05 7453.1 d= 0,ls=0.5,diis 70 -908.8835338964 -3.29D-07 5.36D-05 2.01D-05 7560.0 d= 0,ls=0.5,diis 71 -908.8835336233 2.73D-07 5.52D-05 2.31D-05 7667.1 d= 0,ls=0.5,diis 72 -908.8835334107 2.13D-07 5.99D-05 2.53D-05 7773.5 d= 0,ls=0.5,diis 73 -908.8835330200 3.91D-07 5.66D-05 2.86D-05 7879.8 d= 0,ls=0.5,diis 74 -908.8835328766 1.43D-07 4.79D-05 2.99D-05 7983.4 d= 0,ls=0.5,diis 75 -908.8835328401 3.65D-08 3.83D-05 3.04D-05 8087.8 d= 0,ls=0.5,diis 76 -908.8835329539 -1.14D-07 3.64D-05 2.99D-05 8189.6 d= 0,ls=0.5,diis 77 -908.8835329555 -1.63D-09 2.25D-05 3.00D-05 8293.8 d= 0,ls=0.5,diis 78 -908.8835340062 -1.05D-06 2.63D-05 2.31D-05 8398.3 d= 0,ls=0.5,diis 79 -908.8835367091 -2.70D-06 3.59D-05 6.17D-06 8503.0 d= 0,ls=0.5,diis 80 -908.8835376984 -9.89D-07 2.48D-05 1.13D-06 8609.0 d= 0,ls=0.5,diis 81 -908.8835378935 -1.95D-07 1.60D-05 8.65D-07 8713.2 d= 0,ls=0.5,diis 82 -908.8835380239 -1.30D-07 1.24D-05 6.52D-07 8817.8 d= 0,ls=0.5,diis 83 -908.8835381522 -1.28D-07 9.04D-06 1.69D-07 8921.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62237398 Stack Space remaining (MW): 62.26 62255396 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.5,diis 1 -909.1653058370 -2.82D-01 1.28D-02 3.05D-02 9127.9 d= 0,ls=0.5,diis 2 -909.1742323111 -8.93D-03 7.17D-03 1.14D-02 9240.7 d= 0,ls=0.5,diis 3 -909.1774315668 -3.20D-03 4.36D-03 4.58D-03 9351.7 d= 0,ls=0.5,diis 4 -909.1790529213 -1.62D-03 2.74D-03 2.19D-03 9461.5 d= 0,ls=0.5,diis 5 -909.1799914211 -9.38D-04 1.77D-03 1.37D-03 9573.0 d= 0,ls=0.5,diis 6 -909.1805660864 -5.75D-04 1.17D-03 8.92D-04 9683.2 d= 0,ls=0.5,diis 7 -909.1809314505 -3.65D-04 8.07D-04 5.59D-04 9793.9 d= 0,ls=0.5,diis 8 -909.1811418912 -2.10D-04 5.61D-04 4.29D-04 9906.7 d= 0,ls=0.5,diis 9 -909.1812573080 -1.15D-04 3.99D-04 3.71D-04 10020.3 d= 0,ls=0.5,diis 10 -909.1813281586 -7.09D-05 2.94D-04 2.49D-04 10131.8 d= 0,ls=0.5,diis 11 -909.1813593314 -3.12D-05 2.19D-04 2.04D-04 10243.6 d= 0,ls=0.5,diis 12 -909.1813732197 -1.39D-05 1.64D-04 1.43D-04 10357.0 d= 0,ls=0.5,diis 13 -909.1813782051 -4.99D-06 1.24D-04 1.03D-04 10469.9 d= 0,ls=0.5,diis 14 -909.1813785211 -3.16D-07 9.46D-05 7.33D-05 10584.3 d= 0,ls=0.5,diis 15 -909.1813732976 5.22D-06 7.32D-05 6.36D-05 10698.5 d= 0,ls=0.5,diis 16 -909.1813686771 4.62D-06 5.66D-05 4.85D-05 10813.1 d= 0,ls=0.5,diis 17 -909.1813648351 3.84D-06 4.41D-05 3.32D-05 10927.2 d= 0,ls=0.5,diis 18 -909.1813614687 3.37D-06 3.43D-05 2.43D-05 11040.0 d= 0,ls=0.5,diis 19 -909.1813580349 3.43D-06 2.72D-05 2.08D-05 11152.9 d= 0,ls=0.5,diis 20 -909.1813550518 2.98D-06 2.20D-05 2.03D-05 11266.5 d= 0,ls=0.5,diis 21 -909.1813535190 1.53D-06 1.76D-05 1.41D-05 11381.4 d= 0,ls=0.5,diis 22 -909.1813514717 2.05D-06 1.42D-05 1.75D-05 11493.3 d= 0,ls=0.5,diis 23 -909.1813499191 1.55D-06 1.17D-05 1.80D-05 11607.7 d= 0,ls=0.5,diis 24 -909.1813489799 9.39D-07 1.01D-05 1.52D-05 11722.4 d= 0,ls=0.5,diis 25 -909.1813490735 -9.36D-08 7.47D-06 1.13D-05 11835.3 Total DFT energy = -909.181348757711 One electron energy = -3747.147344763887 Coulomb energy = 1696.627942121632 Exchange-Corr. energy = -116.166803520061 Nuclear repulsion energy = 1224.095355987822 COSMO energy = 33.409501416782 Numeric. integr. density = 124.000033113837 Total iterative time = 11838.9s COSMO solvation results ----------------------- gas phase energy = -908.883538206377 sol phase energy = -909.181348757711 (electrostatic) solvation energy = 0.297810551334 ( 186.88 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.916772D+01 MO Center= 2.9D+00, 1.8D+00, -1.2D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 408 0.543750 17 O s 409 0.455754 17 O s 437 -0.099102 18 O s 438 -0.082991 18 O s 421 -0.050660 17 O s 417 0.044029 17 O s 394 0.029903 16 N py 450 0.030045 18 O s Vector 2 Occ=2.000000D+00 E=-1.916767D+01 MO Center= 3.6D+00, -1.2D-01, -1.3D+00, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 437 0.543742 18 O s 438 0.455804 18 O s 408 0.099076 17 O s 409 0.083129 17 O s 450 -0.049043 18 O s 446 0.041148 18 O s 392 0.038670 16 N s Vector 3 Occ=2.000000D+00 E=-1.913704D+01 MO Center= -2.4D+00, -1.3D+00, -1.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.552763 2 O s 31 0.463074 2 O s 39 0.045579 2 O s Vector 4 Occ=2.000000D+00 E=-1.912277D+01 MO Center= -2.0D+00, 2.6D-01, -2.6D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 350 0.552714 15 O s 351 0.463258 15 O s 359 0.038405 15 O s 330 -0.026981 14 C s Vector 5 Occ=2.000000D+00 E=-1.912188D+01 MO Center= 1.7D+00, -5.2D-02, 1.6D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 466 0.552736 19 O s 467 0.463129 19 O s 475 0.043037 19 O s Vector 6 Occ=2.000000D+00 E=-1.909246D+01 MO Center= -2.8D-01, 6.4D-01, 3.0D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.552736 6 O s 147 0.463206 6 O s 159 -0.054570 6 O s 155 0.046516 6 O s 130 0.039699 5 N s 285 0.026629 11 C s Vector 7 Occ=2.000000D+00 E=-1.908551D+01 MO Center= -2.4D+00, 2.3D-01, 2.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.552733 7 O s 176 0.463191 7 O s 188 -0.059727 7 O s 184 0.046233 7 O s 130 0.045556 5 N s 131 -0.031127 5 N px Vector 8 Occ=2.000000D+00 E=-1.453698D+01 MO Center= 2.7D+00, 6.1D-01, -1.1D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 379 0.559263 16 N s 380 0.457688 16 N s 388 0.052218 16 N s Vector 9 Occ=2.000000D+00 E=-1.443802D+01 MO Center= -1.1D+00, 3.3D-01, 2.0D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.559277 5 N s 118 0.457548 5 N s 126 0.055521 5 N s Vector 10 Occ=2.000000D+00 E=-1.024144D+01 MO Center= 8.7D-01, 5.1D-01, 5.9D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.565240 8 C s 205 0.452520 8 C s 213 0.064069 8 C s 209 0.029443 8 C s 242 0.026319 9 C s Vector 11 Occ=2.000000D+00 E=-1.023660D+01 MO Center= 1.4D+00, 4.9D-02, -7.8D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.565149 9 C s 234 0.452518 9 C s 242 0.082309 9 C s 238 0.026083 9 C s Vector 12 Occ=2.000000D+00 E=-1.022593D+01 MO Center= -9.2D-01, -3.5D-01, -1.7D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 321 0.565391 14 C s 322 0.452801 14 C s 330 0.062794 14 C s 326 0.030878 14 C s Vector 13 Occ=2.000000D+00 E=-1.020429D+01 MO Center= -2.3D+00, -2.4D+00, 7.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565252 1 C s 2 0.453071 1 C s 10 0.085306 1 C s Vector 14 Occ=2.000000D+00 E=-1.020392D+01 MO Center= -6.0D-01, 9.9D-02, 7.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565199 4 C s 89 0.452503 4 C s 97 0.065351 4 C s 93 0.030240 4 C s Vector 15 Occ=2.000000D+00 E=-1.019144D+01 MO Center= -1.3D+00, -4.5D-01, -3.2D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.565247 3 C s 60 0.452520 3 C s 68 0.053092 3 C s 64 0.032641 3 C s Vector 16 Occ=2.000000D+00 E=-1.018441D+01 MO Center= 3.7D-01, 4.6D-01, -1.9D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.565240 11 C s 273 0.452720 11 C s 281 0.046978 11 C s 277 0.035921 11 C s 330 0.025863 14 C s Vector 17 Occ=2.000000D+00 E=-1.212485D+00 MO Center= 3.0D+00, 7.4D-01, -1.2D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.385593 16 N s 413 0.275288 17 O s 442 0.267368 18 O s 417 0.160597 17 O s 446 0.159363 18 O s 388 0.155408 16 N s 380 -0.136538 16 N s 409 -0.093926 17 O s 438 -0.091394 18 O s 379 -0.090283 16 N s Vector 18 Occ=2.000000D+00 E=-1.111345D+00 MO Center= -1.2D+00, 3.5D-01, 2.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.374023 5 N s 180 0.271009 7 O s 151 0.245806 6 O s 184 0.176316 7 O s 126 0.169122 5 N s 155 0.156976 6 O s 118 -0.132943 5 N s 176 -0.093674 7 O s 117 -0.087658 5 N s 147 -0.084599 6 O s Vector 19 Occ=2.000000D+00 E=-1.045114D+00 MO Center= 3.1D+00, 7.4D-01, -1.2D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 442 -0.369273 18 O s 413 0.359612 17 O s 446 -0.259948 18 O s 417 0.256472 17 O s 386 0.182919 16 N py 382 0.127652 16 N py 438 0.125208 18 O s 409 -0.122311 17 O s 437 0.081068 18 O s 408 -0.079189 17 O s Vector 20 Occ=2.000000D+00 E=-1.038105D+00 MO Center= -2.2D+00, -1.2D+00, -1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.489981 2 O s 39 0.314790 2 O s 31 -0.164283 2 O s 64 0.126074 3 C s 6 0.111782 1 C s 30 -0.106341 2 O s 355 0.103033 15 O s 68 0.085885 3 C s 359 0.085404 15 O s 326 0.074491 14 C s Vector 21 Occ=2.000000D+00 E=-1.025171D+00 MO Center= 1.3D+00, 8.9D-02, 1.5D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 471 0.480941 19 O s 475 0.345731 19 O s 209 0.175041 8 C s 467 -0.164441 19 O s 466 -0.106552 19 O s 180 -0.096460 7 O s 555 0.079292 26 H s 184 -0.068736 7 O s 472 -0.068124 19 O px 205 -0.066051 8 C s Vector 22 Occ=2.000000D+00 E=-1.001725D+00 MO Center= -1.9D+00, 1.6D-01, -2.2D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 355 0.496458 15 O s 359 0.359961 15 O s 351 -0.169250 15 O s 326 0.150943 14 C s 35 -0.132425 2 O s 350 -0.109769 15 O s 545 0.092198 25 H s 330 -0.083310 14 C s 39 -0.071060 2 O s 358 0.068405 15 O pz Vector 23 Occ=2.000000D+00 E=-9.447660D-01 MO Center= -1.1D+00, 4.1D-01, 2.4D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.381270 6 O s 180 -0.339323 7 O s 155 0.309947 6 O s 184 -0.277010 7 O s 123 0.160889 5 N px 147 -0.131192 6 O s 176 0.117088 7 O s 119 0.109039 5 N px 471 -0.093801 19 O s 146 -0.084858 6 O s Vector 24 Occ=2.000000D+00 E=-8.588373D-01 MO Center= 9.1D-01, 2.3D-01, -6.5D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.308334 9 C s 277 0.190328 11 C s 209 0.141602 8 C s 93 0.134656 4 C s 471 -0.127629 19 O s 392 -0.116265 16 N s 234 -0.110130 9 C s 326 0.106875 14 C s 413 -0.105847 17 O s 385 -0.102682 16 N px Vector 25 Occ=2.000000D+00 E=-8.038467D-01 MO Center= -2.2D-01, 1.7D-01, 6.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.302450 4 C s 238 -0.161996 9 C s 151 -0.157024 6 O s 180 -0.147502 7 O s 122 0.143411 5 N s 125 -0.138146 5 N pz 64 0.137286 3 C s 97 0.136557 4 C s 155 -0.133494 6 O s 184 -0.131654 7 O s Vector 26 Occ=2.000000D+00 E=-7.606946D-01 MO Center= -1.6D-01, 5.9D-03, -8.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 0.276015 14 C s 277 0.209471 11 C s 355 -0.135084 15 O s 64 0.132166 3 C s 384 -0.124911 16 N s 68 0.114387 3 C s 392 0.101370 16 N s 209 -0.098640 8 C s 322 -0.097063 14 C s 238 -0.095359 9 C s Vector 27 Occ=2.000000D+00 E=-7.066540D-01 MO Center= -1.1D+00, -1.1D+00, -1.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.314519 1 C s 68 -0.187431 3 C s 277 0.187440 11 C s 64 -0.176514 3 C s 97 0.136443 4 C s 384 -0.133181 16 N s 37 -0.121179 2 O py 2 -0.113128 1 C s 10 0.106200 1 C s 41 -0.091200 2 O py Vector 28 Occ=2.000000D+00 E=-6.873367D-01 MO Center= 7.3D-01, 3.9D-01, 3.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.322846 8 C s 384 -0.165986 16 N s 122 -0.163484 5 N s 471 -0.125326 19 O s 446 0.121695 18 O s 184 0.118705 7 O s 180 0.116628 7 O s 442 0.113340 18 O s 126 -0.110774 5 N s 205 -0.108667 8 C s Vector 29 Occ=2.000000D+00 E=-6.493453D-01 MO Center= -6.8D-01, -7.6D-01, -3.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.258225 1 C s 277 -0.191434 11 C s 35 -0.170855 2 O s 326 0.171691 14 C s 64 0.155694 3 C s 39 -0.154258 2 O s 384 0.153102 16 N s 446 -0.109747 18 O s 442 -0.106860 18 O s 10 0.093546 1 C s Vector 30 Occ=2.000000D+00 E=-6.094622D-01 MO Center= -4.7D-01, -4.4D-02, -3.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 0.233289 14 C s 64 -0.155744 3 C s 209 0.149820 8 C s 122 0.137875 5 N s 93 -0.131999 4 C s 155 -0.109063 6 O s 151 -0.105203 6 O s 126 0.104213 5 N s 96 0.099108 4 C pz 67 -0.097058 3 C pz Vector 31 Occ=2.000000D+00 E=-5.934863D-01 MO Center= 1.7D+00, 5.2D-01, -6.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.230402 17 O s 384 -0.212367 16 N s 413 0.211744 17 O s 238 0.202112 9 C s 446 0.156779 18 O s 442 0.148225 18 O s 392 -0.144260 16 N s 415 0.139207 17 O py 388 -0.127576 16 N s 277 -0.123030 11 C s Vector 32 Occ=2.000000D+00 E=-5.476519D-01 MO Center= 1.8D+00, 2.1D-01, -5.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 385 0.203847 16 N px 446 -0.184090 18 O s 442 -0.166187 18 O s 444 0.141725 18 O py 392 0.138847 16 N s 381 0.134194 16 N px 242 0.120527 9 C s 240 -0.119846 9 C py 211 -0.105050 8 C py 213 -0.104534 8 C s Vector 33 Occ=2.000000D+00 E=-5.450100D-01 MO Center= 9.0D-02, 9.5D-02, 2.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 0.159270 7 O s 122 -0.142361 5 N s 180 0.141385 7 O s 93 0.122213 4 C s 64 -0.121416 3 C s 126 -0.110497 5 N s 210 -0.105560 8 C px 417 0.100050 17 O s 247 0.091891 9 C px 277 -0.091466 11 C s Vector 34 Occ=2.000000D+00 E=-5.283628D-01 MO Center= 1.3D+00, 3.8D-01, -6.6D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 0.379168 11 C s 101 -0.256906 4 C s 246 0.240886 9 C s 387 0.240562 16 N pz 72 -0.206957 3 C s 75 0.162594 3 C pz 383 0.158640 16 N pz 391 0.154758 16 N pz 102 -0.151299 4 C px 445 0.138629 18 O pz Vector 35 Occ=2.000000D+00 E=-5.210907D-01 MO Center= 2.2D+00, 5.8D-01, -8.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 386 0.216926 16 N py 417 -0.209152 17 O s 415 -0.193924 17 O py 446 0.191430 18 O s 443 0.173565 18 O px 413 -0.160783 17 O s 285 -0.153036 11 C s 442 0.145448 18 O s 382 0.142337 16 N py 419 -0.137008 17 O py Vector 36 Occ=2.000000D+00 E=-5.113413D-01 MO Center= -1.2D-01, -1.2D-01, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 474 0.153589 19 O pz 478 0.120184 19 O pz 329 0.116146 14 C pz 67 -0.108188 3 C pz 470 0.105560 19 O pz 387 0.101014 16 N pz 392 -0.094263 16 N s 36 -0.086365 2 O px 74 -0.086750 3 C py 37 -0.085757 2 O py Vector 37 Occ=2.000000D+00 E=-5.007582D-01 MO Center= -5.6D-01, -4.7D-01, 2.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 0.187103 11 C s 100 0.131885 4 C pz 101 -0.129884 4 C s 37 0.128621 2 O py 246 0.127478 9 C s 97 -0.126473 4 C s 96 0.121092 4 C pz 213 0.121666 8 C s 72 -0.116459 3 C s 130 -0.114055 5 N s Vector 38 Occ=2.000000D+00 E=-4.805670D-01 MO Center= -2.3D-01, 2.1D-01, 3.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 0.172888 7 O s 474 -0.160627 19 O pz 180 0.137541 7 O s 181 -0.134420 7 O px 478 -0.129590 19 O pz 123 0.124786 5 N px 470 -0.110204 19 O pz 211 -0.109186 8 C py 212 0.109428 8 C pz 185 -0.099520 7 O px Vector 39 Occ=2.000000D+00 E=-4.750396D-01 MO Center= -3.0D-01, 1.1D-01, 1.1D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -0.191763 6 O s 125 0.185857 5 N pz 151 -0.153282 6 O s 94 0.123985 4 C px 121 0.123765 5 N pz 210 -0.121014 8 C px 152 -0.104070 6 O px 154 -0.100766 6 O pz 131 -0.092562 5 N px 474 0.091559 19 O pz Vector 40 Occ=2.000000D+00 E=-4.624239D-01 MO Center= -7.4D-01, -1.3D-01, -2.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 356 0.123484 15 O px 360 0.101900 15 O px 328 0.101058 14 C py 279 0.095721 11 C py 124 -0.092698 5 N py 9 0.090771 1 C pz 37 0.089790 2 O py 123 0.090133 5 N px 352 0.084653 15 O px 312 -0.080869 13 H s Vector 41 Occ=2.000000D+00 E=-4.552136D-01 MO Center= -1.2D+00, -2.2D-01, 8.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 0.218512 5 N py 128 0.145701 5 N py 120 0.144546 5 N py 182 0.121887 7 O py 8 -0.111797 1 C py 186 0.103535 7 O py 153 0.098527 6 O py 356 0.094012 15 O px 38 -0.088008 2 O pz 157 0.085842 6 O py Vector 42 Occ=2.000000D+00 E=-4.455972D-01 MO Center= -1.2D+00, -9.3D-01, 4.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.151903 1 C pz 37 0.135726 2 O py 41 0.117981 2 O py 506 0.107899 21 H s 516 -0.107739 22 H s 5 0.106108 1 C pz 7 -0.105242 1 C px 279 -0.094866 11 C py 33 0.092981 2 O py 213 0.090196 8 C s Vector 43 Occ=2.000000D+00 E=-4.400574D-01 MO Center= -1.1D+00, -3.8D-01, 1.1D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 -0.168706 7 O px 123 0.156092 5 N px 184 0.149728 7 O s 185 -0.129952 7 O px 177 -0.118234 7 O px 472 0.118795 19 O px 180 0.112282 7 O s 38 0.104171 2 O pz 119 0.103020 5 N px 476 0.102445 19 O px Vector 44 Occ=2.000000D+00 E=-4.308401D-01 MO Center= -5.7D-01, -5.1D-01, -5.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 328 0.154464 14 C py 278 -0.124534 11 C px 240 -0.114815 9 C py 7 0.108556 1 C px 324 0.106477 14 C py 472 -0.097795 19 O px 475 -0.093786 19 O s 536 -0.089418 24 H s 263 0.088422 10 H s 356 0.087177 15 O px Vector 45 Occ=2.000000D+00 E=-4.104425D-01 MO Center= -5.8D-01, -3.9D-01, 6.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 211 0.124495 8 C py 9 -0.108785 1 C pz 473 0.108834 19 O py 124 -0.105459 5 N py 506 -0.102818 21 H s 8 -0.098244 1 C py 477 0.097106 19 O py 285 -0.090628 11 C s 526 0.091031 23 H s 123 0.087686 5 N px Vector 46 Occ=2.000000D+00 E=-3.986543D-01 MO Center= -3.0D-01, -1.9D-01, -1.0D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 327 -0.189647 14 C px 285 0.184331 11 C s 101 -0.163178 4 C s 278 0.161854 11 C px 72 -0.150867 3 C s 357 -0.136848 15 O py 323 -0.128850 14 C px 361 -0.119596 15 O py 274 0.109380 11 C px 246 0.104122 9 C s Vector 47 Occ=2.000000D+00 E=-3.932279D-01 MO Center= -2.5D-02, 1.4D-01, -1.1D+00, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.204801 15 O pz 362 0.181781 15 O pz 280 -0.171633 11 C pz 472 0.148457 19 O px 354 0.143720 15 O pz 359 -0.132943 15 O s 476 0.124658 19 O px 312 0.119872 13 H s 276 -0.116196 11 C pz 355 -0.114156 15 O s Vector 48 Occ=2.000000D+00 E=-3.732980D-01 MO Center= 3.2D-03, 3.9D-02, -1.0D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.169165 11 C py 285 0.156658 11 C s 241 0.144094 9 C pz 302 0.142480 12 H s 283 0.137081 11 C py 358 -0.126602 15 O pz 330 0.121641 14 C s 275 0.117674 11 C py 362 -0.113552 15 O pz 301 0.107833 12 H s Vector 49 Occ=2.000000D+00 E=-3.679294D-01 MO Center= 1.9D-01, -4.6D-02, 1.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 472 0.172683 19 O px 476 0.158114 19 O px 358 -0.134454 15 O pz 468 0.120594 19 O px 362 -0.119119 15 O pz 475 0.107382 19 O s 210 -0.103980 8 C px 240 -0.100766 9 C py 67 -0.097627 3 C pz 241 -0.096920 9 C pz Vector 50 Occ=2.000000D+00 E=-3.496606D-01 MO Center= -4.2D-01, -6.7D-02, -1.4D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 -0.140856 14 C pz 358 0.138834 15 O pz 67 0.132571 3 C pz 362 0.129237 15 O pz 312 -0.128519 13 H s 536 0.122462 24 H s 302 0.120126 12 H s 333 -0.117858 14 C pz 280 0.110991 11 C pz 279 0.098155 11 C py Vector 51 Occ=2.000000D+00 E=-3.408088D-01 MO Center= -1.8D+00, -1.4D+00, 7.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.241437 2 O px 40 0.224725 2 O px 7 -0.171392 1 C px 32 0.166846 2 O px 496 0.154647 20 H s 39 -0.129262 2 O s 11 -0.128183 1 C px 516 -0.127378 22 H s 3 -0.124110 1 C px 66 -0.123081 3 C py Vector 52 Occ=2.000000D+00 E=-3.272049D-01 MO Center= 3.2D+00, 8.1D-01, -1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 0.305482 17 O pz 445 -0.287532 18 O pz 420 0.285621 17 O pz 449 -0.270120 18 O pz 412 0.210937 17 O pz 441 -0.198290 18 O pz 285 -0.196280 11 C s 101 0.167803 4 C s 249 -0.162664 9 C pz 220 -0.140264 8 C pz Vector 53 Occ=2.000000D+00 E=-3.224999D-01 MO Center= 2.4D+00, 7.9D-01, -1.1D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 414 0.276033 17 O px 418 0.264556 17 O px 410 0.194152 17 O px 443 0.193992 18 O px 447 0.170828 18 O px 439 0.137705 18 O px 72 -0.117495 3 C s 239 0.116667 9 C px 448 0.115440 18 O py 285 0.112785 11 C s Vector 54 Occ=2.000000D+00 E=-3.075656D-01 MO Center= 2.8D+00, 6.9D-01, -1.2D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 414 0.275000 17 O px 444 -0.275237 18 O py 418 0.273012 17 O px 448 -0.252053 18 O py 247 0.208655 9 C px 440 -0.192338 18 O py 410 0.191084 17 O px 447 -0.145438 18 O px 443 -0.132211 18 O px 285 0.131269 11 C s Vector 55 Occ=2.000000D+00 E=-2.994695D-01 MO Center= -2.5D-01, -4.1D-01, 6.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 473 0.243012 19 O py 477 0.238793 19 O py 42 -0.185427 2 O pz 38 -0.182897 2 O pz 469 0.169052 19 O py 34 -0.127341 2 O pz 71 0.126337 3 C pz 130 0.125702 5 N s 213 0.111487 8 C s 97 -0.109156 4 C s Vector 56 Occ=2.000000D+00 E=-2.854331D-01 MO Center= -8.7D-01, 1.1D-01, -1.5D+00, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.262918 15 O py 361 0.262244 15 O py 356 0.196774 15 O px 360 0.197459 15 O px 213 -0.189591 8 C s 353 0.183349 15 O py 352 0.137338 15 O px 473 -0.127978 19 O py 477 -0.127771 19 O py 242 0.125178 9 C s Vector 57 Occ=2.000000D+00 E=-2.793721D-01 MO Center= -4.7D-01, 1.1D-01, 1.7D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 0.169474 6 O pz 476 -0.168106 19 O px 183 0.164997 7 O pz 472 -0.164505 19 O px 158 0.163590 6 O pz 187 0.162287 7 O pz 156 -0.149315 6 O px 152 -0.140231 6 O px 477 -0.133334 19 O py 473 -0.131891 19 O py Vector 58 Occ=2.000000D+00 E=-2.729304D-01 MO Center= -8.4D-01, -8.4D-02, 1.2D+00, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 0.177698 6 O pz 158 0.176862 6 O pz 38 0.172815 2 O pz 42 0.173302 2 O pz 473 0.151464 19 O py 477 0.151653 19 O py 150 0.125024 6 O pz 34 0.119656 2 O pz 153 -0.120049 6 O py 157 -0.119091 6 O py Vector 59 Occ=2.000000D+00 E=-2.653393D-01 MO Center= -1.2D+00, 1.9D-01, 2.2D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 0.281936 6 O py 157 0.279340 6 O py 182 -0.241038 7 O py 186 -0.233924 7 O py 149 0.197006 6 O py 178 -0.168140 7 O py 285 0.168819 11 C s 104 -0.159481 4 C pz 101 -0.149886 4 C s 220 0.119598 8 C pz Vector 60 Occ=2.000000D+00 E=-2.450671D-01 MO Center= -1.4D+00, 2.8D-01, 2.3D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 183 0.300067 7 O pz 187 0.301073 7 O pz 152 0.237072 6 O px 156 0.229372 6 O px 179 0.209786 7 O pz 148 0.166885 6 O px 191 0.108526 7 O pz 181 0.107779 7 O px 158 -0.106042 6 O pz 182 0.104151 7 O py Vector 61 Occ=2.000000D+00 E=-2.361599D-01 MO Center= -1.1D+00, -5.9D-02, 8.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.230515 4 C py 99 0.211956 4 C py 285 -0.197680 11 C s 75 -0.175827 3 C pz 91 0.154831 4 C py 182 -0.152101 7 O py 186 -0.151836 7 O py 246 -0.126201 9 C s 66 0.121446 3 C py 36 0.115464 2 O px Vector 62 Occ=2.000000D+00 E=-1.259799D-01 MO Center= -8.3D-01, 5.6D-02, 5.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 0.336172 11 C s 102 -0.243518 4 C px 70 0.241310 3 C py 128 -0.242049 5 N py 124 -0.207606 5 N py 72 -0.188580 3 C s 101 -0.188071 4 C s 186 0.181617 7 O py 66 0.174268 3 C py 69 -0.171198 3 C px Vector 63 Occ=0.000000D+00 E=-9.659688D-02 MO Center= 2.3D+00, 6.2D-01, -8.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 0.510963 11 C s 391 -0.393310 16 N pz 72 -0.338904 3 C s 101 -0.336488 4 C s 387 -0.328593 16 N pz 246 0.294337 9 C s 75 0.269141 3 C pz 130 0.253897 5 N s 420 0.248482 17 O pz 449 0.248882 18 O pz Vector 64 Occ=0.000000D+00 E=-7.962983D-03 MO Center= -1.0D+00, -5.9D-01, -1.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.887972 1 C s 101 2.183852 4 C s 75 -1.958715 3 C pz 72 1.642868 3 C s 102 1.621304 4 C px 285 -1.511834 11 C s 217 1.267799 8 C s 248 -1.187559 9 C py 528 -1.180407 23 H s 508 -1.086637 21 H s Vector 65 Occ=0.000000D+00 E= 6.054876D-03 MO Center= -1.0D+00, -1.1D+00, -4.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.695779 1 C s 265 -1.808282 10 H s 248 -1.654438 9 C py 336 -1.480347 14 C py 538 -1.388131 24 H s 392 1.308960 16 N s 74 1.211868 3 C py 528 1.199691 23 H s 518 -1.097781 22 H s 285 -1.063198 11 C s Vector 66 Occ=0.000000D+00 E= 8.609067D-03 MO Center= -1.7D-03, 5.2D-01, -4.8D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 528 3.060522 23 H s 219 -2.171697 8 C py 248 1.721338 9 C py 538 -1.693871 24 H s 217 -1.628890 8 C s 130 1.525719 5 N s 265 1.419785 10 H s 286 -1.406194 11 C px 104 -1.390530 4 C pz 336 -1.384605 14 C py Vector 67 Occ=0.000000D+00 E= 9.104295D-03 MO Center= 7.2D-01, -1.9D-01, -1.3D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 2.967670 13 H s 288 1.919749 11 C pz 220 1.595171 8 C pz 101 -1.291472 4 C s 558 -1.208102 26 H s 392 1.190538 16 N s 72 -1.141922 3 C s 508 -1.008112 21 H s 14 0.948180 1 C s 538 0.913126 24 H s Vector 68 Occ=0.000000D+00 E= 1.336714D-02 MO Center= -1.3D+00, -7.1D-01, 6.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.602395 1 C s 265 1.836342 10 H s 498 -1.438140 20 H s 528 -1.420913 23 H s 336 1.372397 14 C py 538 1.244425 24 H s 248 1.198969 9 C py 219 1.026812 8 C py 103 -1.004201 4 C py 508 -0.940744 21 H s Vector 69 Occ=0.000000D+00 E= 3.404798D-02 MO Center= -7.8D-01, -5.3D-01, -2.6D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 538 4.451925 24 H s 528 3.740956 23 H s 336 3.035522 14 C py 101 -2.965256 4 C s 72 -2.804348 3 C s 285 2.738218 11 C s 14 2.629399 1 C s 130 2.378464 5 N s 508 -2.247093 21 H s 217 -1.998498 8 C s Vector 70 Occ=0.000000D+00 E= 3.470652D-02 MO Center= -2.0D-01, -9.4D-01, -7.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 265 5.658729 10 H s 248 5.416027 9 C py 285 3.815933 11 C s 72 -3.001814 3 C s 314 -2.829140 13 H s 14 2.270240 1 C s 336 -2.135323 14 C py 101 -2.025516 4 C s 75 1.960713 3 C pz 288 -1.935215 11 C pz Vector 71 Occ=0.000000D+00 E= 3.627853D-02 MO Center= -6.1D-01, -8.0D-01, 3.0D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 3.772806 14 C py 130 -3.694935 5 N s 104 3.653779 4 C pz 538 3.382862 24 H s 498 -3.274436 20 H s 248 -3.031120 9 C py 286 2.625117 11 C px 247 -2.572800 9 C px 220 -2.538523 8 C pz 72 2.430086 3 C s Vector 72 Occ=0.000000D+00 E= 3.976150D-02 MO Center= -2.7D-01, -6.4D-01, -4.1D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 4.242087 12 H s 285 -3.247343 11 C s 314 -2.847872 13 H s 518 2.845647 22 H s 101 2.564525 4 C s 72 2.427162 3 C s 288 -2.315101 11 C pz 75 -1.917466 3 C pz 287 -1.757330 11 C py 286 1.726909 11 C px Vector 73 Occ=0.000000D+00 E= 4.799630D-02 MO Center= -1.1D+00, -4.7D-01, 1.4D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 508 2.923077 21 H s 558 -2.570791 26 H s 528 1.935020 23 H s 219 -1.784692 8 C py 104 1.614343 4 C pz 498 -1.612472 20 H s 265 1.453118 10 H s 220 1.363788 8 C pz 130 -1.217943 5 N s 247 -1.178593 9 C px Vector 74 Occ=0.000000D+00 E= 5.997913D-02 MO Center= -6.6D-01, -4.9D-02, -2.4D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.098196 11 C s 304 -4.902777 12 H s 528 4.521168 23 H s 75 4.022663 3 C pz 14 -3.746373 1 C s 101 -3.555533 4 C s 219 -3.208536 8 C py 104 -3.118961 4 C pz 220 3.019499 8 C pz 246 3.028273 9 C s Vector 75 Occ=0.000000D+00 E= 6.689988D-02 MO Center= -1.8D-01, -2.6D-01, -8.9D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.682402 13 H s 304 -6.615378 12 H s 288 4.926270 11 C pz 287 4.888653 11 C py 538 -4.835882 24 H s 508 -3.710840 21 H s 104 3.558599 4 C pz 518 3.234391 22 H s 248 -3.114861 9 C py 265 -3.071470 10 H s Vector 76 Occ=0.000000D+00 E= 6.963443D-02 MO Center= 4.3D-02, -1.0D+00, -5.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 265 5.225786 10 H s 246 -4.464519 9 C s 518 -3.496450 22 H s 285 -3.460446 11 C s 498 3.349640 20 H s 421 3.323410 17 O s 248 3.200795 9 C py 392 -2.224380 16 N s 394 -2.056212 16 N py 336 1.921350 14 C py Vector 77 Occ=0.000000D+00 E= 7.788859D-02 MO Center= -8.0D-02, -3.6D-01, 4.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 7.102150 5 N s 104 -5.779359 4 C pz 285 -5.228022 11 C s 246 -4.361131 9 C s 102 3.467549 4 C px 528 3.149587 23 H s 337 -2.725574 14 C pz 218 2.634009 8 C px 287 2.510666 11 C py 450 2.505165 18 O s Vector 78 Occ=0.000000D+00 E= 8.529355D-02 MO Center= -2.7D-01, -1.2D-01, -9.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 -6.904616 11 C s 102 6.311236 4 C px 101 5.605116 4 C s 265 -5.139515 10 H s 335 4.296181 14 C px 220 -4.132685 8 C pz 249 -4.144579 9 C pz 248 -3.991364 9 C py 72 3.736026 3 C s 246 -2.918487 9 C s Vector 79 Occ=0.000000D+00 E= 8.902730D-02 MO Center= 2.1D-01, 2.9D-01, 2.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 5.320686 8 C px 130 -5.161740 5 N s 103 4.870769 4 C py 74 -3.995617 3 C py 75 3.652815 3 C pz 538 3.304387 24 H s 247 -2.744145 9 C px 336 2.642333 14 C py 102 -2.549005 4 C px 217 2.295388 8 C s Vector 80 Occ=0.000000D+00 E= 9.183321D-02 MO Center= -4.5D-01, -1.2D+00, 3.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 8.620556 3 C pz 101 -6.376505 4 C s 130 6.396756 5 N s 285 6.390487 11 C s 14 -6.011706 1 C s 72 -5.804478 3 C s 104 -5.822212 4 C pz 286 -4.747476 11 C px 220 4.380574 8 C pz 337 3.429777 14 C pz Vector 81 Occ=0.000000D+00 E= 9.799822D-02 MO Center= 8.4D-01, 4.0D-01, -7.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 450 3.837566 18 O s 394 3.591647 16 N py 102 -3.415119 4 C px 104 3.188234 4 C pz 249 3.177442 9 C pz 421 -3.095472 17 O s 286 2.972010 11 C px 538 2.787851 24 H s 285 2.701922 11 C s 265 -2.536382 10 H s Vector 82 Occ=0.000000D+00 E= 1.049273D-01 MO Center= 2.6D-02, -3.7D-01, -6.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.765310 8 C py 14 4.559147 1 C s 73 4.578422 3 C px 74 4.490190 3 C py 336 -4.283722 14 C py 248 -4.056819 9 C py 288 -3.903111 11 C pz 101 3.878005 4 C s 528 -3.896276 23 H s 538 -3.335231 24 H s Vector 83 Occ=0.000000D+00 E= 1.078489D-01 MO Center= -2.1D-01, -2.2D-02, -4.7D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -5.808726 3 C s 14 5.522321 1 C s 336 -4.026863 14 C py 74 3.978982 3 C py 337 3.706323 14 C pz 102 3.546929 4 C px 421 3.436666 17 O s 518 -3.273818 22 H s 334 -3.180372 14 C s 508 3.068563 21 H s Vector 84 Occ=0.000000D+00 E= 1.139833D-01 MO Center= 3.5D-01, 5.4D-01, -5.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 8.645472 11 C px 336 8.518352 14 C py 528 -8.227733 23 H s 219 7.272038 8 C py 249 6.432978 9 C pz 538 5.997462 24 H s 247 -4.902695 9 C px 72 4.785382 3 C s 104 3.980143 4 C pz 14 -3.911538 1 C s Vector 85 Occ=0.000000D+00 E= 1.162317D-01 MO Center= -8.5D-01, -6.0D-01, -1.1D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 4.982705 5 N s 288 -4.165434 11 C pz 265 3.697880 10 H s 538 -3.632428 24 H s 14 -3.600973 1 C s 104 -3.389594 4 C pz 73 -3.140856 3 C px 314 -3.138536 13 H s 508 3.118828 21 H s 392 -2.948923 16 N s Vector 86 Occ=0.000000D+00 E= 1.181581D-01 MO Center= -6.1D-01, -9.2D-01, -2.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.850300 1 C s 248 -4.258725 9 C py 265 -3.927247 10 H s 101 3.498324 4 C s 498 -3.404300 20 H s 528 -3.205704 23 H s 130 3.172456 5 N s 286 3.061436 11 C px 337 -3.001507 14 C pz 508 -2.983493 21 H s Vector 87 Occ=0.000000D+00 E= 1.218826D-01 MO Center= -2.3D-01, -4.0D-01, 2.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 7.457917 8 C px 220 -7.297143 8 C pz 101 6.527171 4 C s 249 -5.073070 9 C pz 285 -4.920185 11 C s 392 -3.869854 16 N s 217 3.674778 8 C s 247 -3.657803 9 C px 104 3.322619 4 C pz 14 -2.946979 1 C s Vector 88 Occ=0.000000D+00 E= 1.250067D-01 MO Center= -4.0D-01, -1.2D-01, -9.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 4.945517 13 H s 288 4.836213 11 C pz 336 4.412145 14 C py 246 4.039980 9 C s 538 3.985888 24 H s 248 -3.953039 9 C py 14 -3.899130 1 C s 74 -3.551796 3 C py 131 3.547774 5 N px 75 3.287212 3 C pz Vector 89 Occ=0.000000D+00 E= 1.314381D-01 MO Center= -1.0D-01, -9.0D-01, 2.0D-03, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 -11.808233 11 C s 101 11.099278 4 C s 249 -9.222028 9 C pz 247 -7.898975 9 C px 218 7.738642 8 C px 72 7.683007 3 C s 246 -7.460179 9 C s 74 -5.147245 3 C py 336 5.163528 14 C py 14 5.097394 1 C s Vector 90 Occ=0.000000D+00 E= 1.327432D-01 MO Center= -4.8D-01, -8.6D-01, 2.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.939043 1 C s 74 6.407501 3 C py 248 5.955686 9 C py 102 5.888795 4 C px 265 5.130084 10 H s 103 -4.345838 4 C py 286 -4.218831 11 C px 246 -4.100162 9 C s 336 -3.633202 14 C py 285 -3.552700 11 C s Vector 91 Occ=0.000000D+00 E= 1.371117D-01 MO Center= -1.0D-01, -1.6D-01, -6.2D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.597281 4 C s 249 -8.250664 9 C pz 285 -7.315666 11 C s 218 6.522011 8 C px 102 6.264064 4 C px 103 6.280144 4 C py 246 -5.705085 9 C s 314 -5.671238 13 H s 288 -5.537219 11 C pz 219 -5.122121 8 C py Vector 92 Occ=0.000000D+00 E= 1.415375D-01 MO Center= -2.4D-01, -5.4D-01, -8.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 6.148444 9 C py 130 -5.493442 5 N s 314 -5.137205 13 H s 265 5.058038 10 H s 287 -4.989139 11 C py 288 -4.953855 11 C pz 392 -4.931428 16 N s 73 4.880897 3 C px 336 4.635086 14 C py 538 4.314971 24 H s Vector 93 Occ=0.000000D+00 E= 1.439284D-01 MO Center= -4.7D-01, -1.1D-01, -5.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 12.412951 3 C s 285 -11.006847 11 C s 220 -9.990917 8 C pz 101 9.933308 4 C s 336 9.725447 14 C py 286 9.358946 11 C px 335 8.405304 14 C px 538 6.748158 24 H s 75 -6.613042 3 C pz 246 -6.476786 9 C s Vector 94 Occ=0.000000D+00 E= 1.488758D-01 MO Center= -4.9D-01, -2.9D-01, -3.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 18.921314 3 C s 285 -18.605356 11 C s 101 16.748026 4 C s 246 -11.164967 9 C s 14 -9.114948 1 C s 75 -7.660772 3 C pz 286 6.825663 11 C px 336 6.623500 14 C py 337 -6.598265 14 C pz 74 -6.516949 3 C py Vector 95 Occ=0.000000D+00 E= 1.525896D-01 MO Center= -4.2D-01, 5.3D-01, -2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.990332 4 C s 130 -9.945681 5 N s 217 7.586614 8 C s 72 7.352474 3 C s 528 -7.269238 23 H s 285 -7.055473 11 C s 220 -5.541471 8 C pz 286 -5.493219 11 C px 249 -5.446881 9 C pz 336 -5.240992 14 C py Vector 96 Occ=0.000000D+00 E= 1.543668D-01 MO Center= 1.1D-01, 1.6D-01, -9.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 8.853778 12 H s 248 -7.828129 9 C py 265 -7.716619 10 H s 285 -7.539549 11 C s 219 7.197978 8 C py 538 7.006926 24 H s 314 -6.165004 13 H s 288 -5.710276 11 C pz 528 -5.684652 23 H s 286 5.523759 11 C px Vector 97 Occ=0.000000D+00 E= 1.604290D-01 MO Center= 5.1D-01, 1.8D-02, -7.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 33.289075 11 C s 101 -22.476217 4 C s 246 21.864863 9 C s 72 -21.725667 3 C s 218 -11.639123 8 C px 75 9.988083 3 C pz 286 -9.440965 11 C px 337 9.482809 14 C pz 220 8.757262 8 C pz 247 8.121718 9 C px Vector 98 Occ=0.000000D+00 E= 1.625929D-01 MO Center= 3.0D-01, -1.8D-01, 1.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 247 9.959053 9 C px 72 8.388678 3 C s 131 -7.461185 5 N px 14 -7.291871 1 C s 218 -7.150097 8 C px 335 6.698328 14 C px 159 6.590367 6 O s 101 5.797984 4 C s 130 -5.340087 5 N s 265 -4.981057 10 H s Vector 99 Occ=0.000000D+00 E= 1.650372D-01 MO Center= -6.8D-01, -1.7D-01, -5.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 10.907409 3 C pz 335 -9.608825 14 C px 131 8.554670 5 N px 102 -8.356688 4 C px 285 7.439139 11 C s 101 -7.355692 4 C s 188 7.336780 7 O s 73 6.854993 3 C px 72 -6.534881 3 C s 104 -6.062758 4 C pz Vector 100 Occ=0.000000D+00 E= 1.668534D-01 MO Center= -3.0D-01, -7.5D-01, 3.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 12.662936 5 N s 104 -11.414247 4 C pz 220 10.172530 8 C pz 101 -7.696677 4 C s 14 7.247632 1 C s 286 6.590085 11 C px 248 5.753782 9 C py 285 5.662156 11 C s 265 5.524738 10 H s 15 5.429374 1 C px Vector 101 Occ=0.000000D+00 E= 1.744268D-01 MO Center= 5.4D-01, -2.9D-01, -4.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.148938 3 C s 101 11.322501 4 C s 247 11.158636 9 C px 335 11.171242 14 C px 285 -10.450669 11 C s 75 -8.263965 3 C pz 287 7.951448 11 C py 265 -7.740387 10 H s 392 -7.140387 16 N s 304 -6.860215 12 H s Vector 102 Occ=0.000000D+00 E= 1.762504D-01 MO Center= -9.4D-01, -5.5D-01, 5.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 18.571781 11 C s 101 -12.314097 4 C s 75 10.970833 3 C pz 220 10.064006 8 C pz 14 -8.781691 1 C s 72 -8.653320 3 C s 102 -8.326508 4 C px 246 8.344426 9 C s 248 8.259104 9 C py 104 -7.319291 4 C pz Vector 103 Occ=0.000000D+00 E= 1.827387D-01 MO Center= -6.7D-01, 1.0D-01, -5.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 18.215382 11 C s 246 12.198360 9 C s 72 -11.768117 3 C s 101 -11.701439 4 C s 336 -11.442276 14 C py 75 10.610032 3 C pz 247 9.830990 9 C px 74 9.095871 3 C py 286 -8.425483 11 C px 104 -8.191708 4 C pz Vector 104 Occ=0.000000D+00 E= 1.879606D-01 MO Center= -1.8D-01, -6.3D-01, -3.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 18.794942 11 C s 72 -13.153634 3 C s 75 11.769045 3 C pz 337 11.125731 14 C pz 101 -10.990906 4 C s 246 10.771579 9 C s 335 -10.561221 14 C px 248 9.563019 9 C py 287 -9.330856 11 C py 286 -7.838726 11 C px Vector 105 Occ=0.000000D+00 E= 1.918425D-01 MO Center= -1.5D+00, -1.6D+00, 1.0D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 247 9.717813 9 C px 285 8.418005 11 C s 508 -7.853222 21 H s 392 -6.940070 16 N s 246 6.075919 9 C s 103 -5.983025 4 C py 336 -5.791765 14 C py 518 5.668961 22 H s 337 5.331481 14 C pz 219 5.167957 8 C py Vector 106 Occ=0.000000D+00 E= 2.032231D-01 MO Center= 1.1D-01, -2.1D-01, -6.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 14.982245 16 N s 247 -7.840698 9 C px 285 -7.733519 11 C s 130 6.092763 5 N s 75 -5.339918 3 C pz 217 -5.083033 8 C s 246 -4.898486 9 C s 335 4.665309 14 C px 249 4.453738 9 C pz 337 -4.323166 14 C pz Vector 107 Occ=0.000000D+00 E= 2.067552D-01 MO Center= 5.5D-01, -8.7D-02, -5.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 29.750083 11 C s 101 -23.740337 4 C s 246 19.667510 9 C s 249 18.000434 9 C pz 72 -17.486909 3 C s 102 -14.888660 4 C px 130 -13.286512 5 N s 218 -11.988063 8 C px 104 11.623159 4 C pz 335 -9.656857 14 C px Vector 108 Occ=0.000000D+00 E= 2.107841D-01 MO Center= 7.1D-01, -3.4D-01, 6.6D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 10.632744 5 N s 247 -8.074173 9 C px 72 -5.650482 3 C s 394 -5.135854 16 N py 450 -4.955067 18 O s 392 4.915557 16 N s 104 -4.830307 4 C pz 218 4.236765 8 C px 336 -4.248313 14 C py 74 4.014251 3 C py Vector 109 Occ=0.000000D+00 E= 2.136520D-01 MO Center= -4.9D-02, -2.5D-01, 1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -11.048292 5 N s 74 10.256936 3 C py 336 -8.904858 14 C py 104 6.998484 4 C pz 188 5.131529 7 O s 285 4.978540 11 C s 73 4.619802 3 C px 103 -4.572017 4 C py 246 4.229631 9 C s 538 -4.119528 24 H s Vector 110 Occ=0.000000D+00 E= 2.205110D-01 MO Center= -7.6D-02, -1.2D-01, 2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 11.862772 11 C s 392 -11.832687 16 N s 102 -7.012382 4 C px 246 6.502607 9 C s 247 6.516658 9 C px 130 -5.567456 5 N s 101 -5.425850 4 C s 75 4.508019 3 C pz 131 4.159139 5 N px 288 3.801831 11 C pz Vector 111 Occ=0.000000D+00 E= 2.232368D-01 MO Center= 3.1D-01, 4.0D-01, -2.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 21.771102 11 C s 102 -17.164048 4 C px 130 -17.222287 5 N s 249 17.143500 9 C pz 101 -15.090620 4 C s 246 12.947657 9 C s 104 11.162763 4 C pz 72 -7.924066 3 C s 287 -7.811135 11 C py 220 6.726022 8 C pz Vector 112 Occ=0.000000D+00 E= 2.300928D-01 MO Center= -6.4D-01, -1.4D-01, 6.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 18.610705 11 C s 101 -12.335696 4 C s 220 12.267861 8 C pz 75 10.656260 3 C pz 246 9.591040 9 C s 218 -9.065617 8 C px 247 7.331055 9 C px 248 7.351174 9 C py 72 -7.236172 3 C s 104 -6.533153 4 C pz Vector 113 Occ=0.000000D+00 E= 2.385215D-01 MO Center= 1.0D+00, 1.7D-01, -2.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 7.515291 16 N s 249 -6.721957 9 C pz 247 -6.666441 9 C px 286 -6.402684 11 C px 336 -4.801209 14 C py 130 -4.721057 5 N s 314 4.638065 13 H s 265 4.477774 10 H s 72 -4.455133 3 C s 288 4.251878 11 C pz Vector 114 Occ=0.000000D+00 E= 2.413190D-01 MO Center= 1.5D-01, 6.2D-02, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 16.630914 11 C s 101 -14.188860 4 C s 72 -13.931756 3 C s 130 12.791732 5 N s 246 11.087480 9 C s 104 -10.659001 4 C pz 75 8.695517 3 C pz 218 -8.433323 8 C px 335 -5.596649 14 C px 249 5.024154 9 C pz Vector 115 Occ=0.000000D+00 E= 2.441996D-01 MO Center= -7.8D-02, 4.2D-01, 2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 16.260963 3 C s 285 -15.277750 11 C s 336 13.194362 14 C py 75 -11.049675 3 C pz 286 10.875752 11 C px 101 9.812384 4 C s 74 -9.703854 3 C py 335 9.647650 14 C px 246 -9.029499 9 C s 337 -7.230714 14 C pz Vector 116 Occ=0.000000D+00 E= 2.483638D-01 MO Center= 4.6D-01, 2.5D-01, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 19.416607 11 C s 101 -11.967313 4 C s 246 11.609068 9 C s 247 11.232884 9 C px 218 -10.277776 8 C px 220 9.508916 8 C pz 75 9.072979 3 C pz 286 -9.038861 11 C px 248 8.861076 9 C py 130 -8.761219 5 N s Vector 117 Occ=0.000000D+00 E= 2.501641D-01 MO Center= -5.1D-01, -2.1D-01, -2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 13.892739 11 C s 246 12.385032 9 C s 75 10.990602 3 C pz 14 -9.744547 1 C s 130 -7.440234 5 N s 101 -7.103409 4 C s 72 -6.736989 3 C s 247 -6.548464 9 C px 102 -6.216425 4 C px 131 5.921127 5 N px Vector 118 Occ=0.000000D+00 E= 2.576199D-01 MO Center= 4.2D-01, -8.7D-02, -4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 19.749908 11 C s 72 -15.144921 3 C s 101 -14.884541 4 C s 75 13.753898 3 C pz 246 11.935909 9 C s 335 -9.679067 14 C px 286 -6.645533 11 C px 337 6.660152 14 C pz 248 6.201767 9 C py 102 -6.102421 4 C px Vector 119 Occ=0.000000D+00 E= 2.642709D-01 MO Center= 2.1D-01, 8.1D-02, -5.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 12.360254 16 N s 247 -8.379571 9 C px 249 7.724224 9 C pz 101 -6.992551 4 C s 285 6.896459 11 C s 103 -6.398756 4 C py 14 -6.304510 1 C s 219 6.174181 8 C py 265 5.794414 10 H s 246 5.517159 9 C s Vector 120 Occ=0.000000D+00 E= 2.675973D-01 MO Center= -2.2D-01, 1.9D-02, -1.1D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 28.506714 3 C s 285 -26.676455 11 C s 286 20.959134 11 C px 336 20.494437 14 C py 75 -18.616988 3 C pz 246 -16.811527 9 C s 101 16.620935 4 C s 335 15.331936 14 C px 337 -12.787717 14 C pz 74 -10.517235 3 C py Vector 121 Occ=0.000000D+00 E= 2.727637D-01 MO Center= 1.5D-01, 2.0D-01, 9.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 12.841017 16 N s 285 -12.325228 11 C s 247 -11.648269 9 C px 104 10.103577 4 C pz 130 -9.168488 5 N s 101 8.640727 4 C s 72 7.925747 3 C s 286 6.825917 11 C px 218 6.652016 8 C px 336 6.331431 14 C py Vector 122 Occ=0.000000D+00 E= 2.750379D-01 MO Center= -1.6D-01, 1.1D-01, 5.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.458490 4 C s 285 -11.565364 11 C s 72 11.474432 3 C s 75 -9.909234 3 C pz 104 9.359587 4 C pz 130 -9.386978 5 N s 103 8.430854 4 C py 246 -8.143748 9 C s 335 6.744307 14 C px 336 6.043157 14 C py Vector 123 Occ=0.000000D+00 E= 2.769124D-01 MO Center= 5.3D-02, -6.5D-02, 3.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.938368 1 C s 285 -7.878363 11 C s 246 -7.514588 9 C s 130 7.177645 5 N s 131 6.439610 5 N px 265 6.091465 10 H s 218 5.802221 8 C px 392 5.534521 16 N s 159 -5.503009 6 O s 247 -5.309352 9 C px Vector 124 Occ=0.000000D+00 E= 2.823645D-01 MO Center= 1.7D-03, -2.9D-01, 3.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 8.142017 4 C px 131 -8.035933 5 N px 74 7.991239 3 C py 249 -7.738990 9 C pz 285 -6.639505 11 C s 14 6.491233 1 C s 246 -5.320362 9 C s 392 4.778488 16 N s 159 4.566539 6 O s 75 -4.233824 3 C pz Vector 125 Occ=0.000000D+00 E= 2.902053D-01 MO Center= -1.8D-01, -2.0D-01, -5.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 10.908313 3 C pz 14 -8.837094 1 C s 130 -7.740482 5 N s 249 -7.734479 9 C pz 335 -7.642518 14 C px 102 -5.749636 4 C px 74 -5.476580 3 C py 16 -4.829150 1 C py 247 -4.560049 9 C px 15 -4.184912 1 C px Vector 126 Occ=0.000000D+00 E= 2.975299D-01 MO Center= -8.4D-02, -8.0D-01, 8.5D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 15.553228 1 C s 249 11.701377 9 C pz 286 11.230618 11 C px 101 -10.464304 4 C s 285 10.425377 11 C s 102 -10.158204 4 C px 336 8.158794 14 C py 72 -6.214238 3 C s 217 -6.236100 8 C s 10 5.042207 1 C s Vector 127 Occ=0.000000D+00 E= 2.988359D-01 MO Center= -7.7D-01, -1.8D-01, 8.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 8.556562 8 C px 130 8.270716 5 N s 247 -6.891092 9 C px 248 -6.191830 9 C py 288 5.648925 11 C pz 97 -5.393750 4 C s 133 -5.378794 5 N pz 337 -5.035444 14 C pz 131 3.936606 5 N px 73 -3.418073 3 C px Vector 128 Occ=0.000000D+00 E= 3.012925D-01 MO Center= 1.5D-01, 2.6D-01, 1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 247 11.314050 9 C px 392 -9.342635 16 N s 220 7.407927 8 C pz 285 7.038567 11 C s 74 -6.554519 3 C py 288 5.219380 11 C pz 131 -5.123029 5 N px 10 5.001761 1 C s 246 4.797657 9 C s 218 -4.628899 8 C px Vector 129 Occ=0.000000D+00 E= 3.064565D-01 MO Center= -1.1D+00, -9.7D-02, -8.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 18.190175 11 C s 101 -12.754683 4 C s 75 11.466720 3 C pz 246 11.038532 9 C s 14 -10.010931 1 C s 74 -8.606054 3 C py 104 -8.316915 4 C pz 72 -8.164599 3 C s 220 7.646185 8 C pz 102 -7.528819 4 C px Vector 130 Occ=0.000000D+00 E= 3.071619D-01 MO Center= 1.2D-01, -5.1D-01, 3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 11.602196 4 C px 14 9.393785 1 C s 285 -9.052387 11 C s 249 -8.407414 9 C pz 101 6.838335 4 C s 217 5.789949 8 C s 218 5.662865 8 C px 103 5.380939 4 C py 104 -5.099082 4 C pz 334 -4.864285 14 C s Vector 131 Occ=0.000000D+00 E= 3.111306D-01 MO Center= 1.9D-01, 5.8D-01, 3.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 21.361351 11 C s 101 -17.739412 4 C s 72 -15.927801 3 C s 218 -15.351421 8 C px 246 12.879580 9 C s 220 9.341804 8 C pz 103 -7.471124 4 C py 247 7.433952 9 C px 131 -7.151198 5 N px 249 6.642431 9 C pz Vector 132 Occ=0.000000D+00 E= 3.156374D-01 MO Center= 1.3D+00, 3.6D-01, -8.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 -13.487995 16 N s 285 12.389068 11 C s 72 -10.192685 3 C s 246 7.874114 9 C s 394 7.095071 16 N py 104 6.738020 4 C pz 286 -6.522246 11 C px 337 6.546994 14 C pz 393 5.830149 16 N px 101 -5.793829 4 C s Vector 133 Occ=0.000000D+00 E= 3.202467D-01 MO Center= -3.7D-01, -4.7D-01, 2.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 12.811501 5 N s 104 -10.259630 4 C pz 220 9.670895 8 C pz 75 -7.977617 3 C pz 101 -7.419155 4 C s 217 -6.550396 8 C s 286 6.413965 11 C px 248 -5.064389 9 C py 218 -4.934577 8 C px 249 4.825287 9 C pz Vector 134 Occ=0.000000D+00 E= 3.212571D-01 MO Center= 4.8D-01, 2.3D-01, -5.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -8.747984 4 C s 72 -8.643492 3 C s 14 8.423853 1 C s 102 -6.648165 4 C px 248 -6.037193 9 C py 217 -5.776991 8 C s 393 -5.465462 16 N px 75 5.253328 3 C pz 392 5.122165 16 N s 288 4.949094 11 C pz Vector 135 Occ=0.000000D+00 E= 3.305266D-01 MO Center= -3.8D-01, -6.3D-02, 3.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 17.053493 11 C s 247 12.836852 9 C px 392 -12.754159 16 N s 246 11.322827 9 C s 101 -9.702677 4 C s 219 9.058464 8 C py 287 -7.658569 11 C py 220 7.616389 8 C pz 528 -7.151672 23 H s 72 -6.541216 3 C s Vector 136 Occ=0.000000D+00 E= 3.335133D-01 MO Center= 3.5D-03, -1.9D-01, -3.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.831151 4 C s 220 -16.356650 8 C pz 285 -14.206833 11 C s 130 -13.002833 5 N s 104 12.320483 4 C pz 217 11.659313 8 C s 286 -11.348241 11 C px 72 11.228613 3 C s 336 -11.036609 14 C py 248 -9.018912 9 C py Vector 137 Occ=0.000000D+00 E= 3.359702D-01 MO Center= 1.9D-01, -7.9D-02, -6.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 19.209239 16 N s 130 11.327798 5 N s 285 -9.584952 11 C s 336 -6.219861 14 C py 104 -6.135715 4 C pz 249 -6.152735 9 C pz 421 -5.883045 17 O s 538 -5.326024 24 H s 102 5.161093 4 C px 220 5.144563 8 C pz Vector 138 Occ=0.000000D+00 E= 3.402398D-01 MO Center= 5.7D-01, 2.8D-01, -1.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.577677 4 C s 285 -15.689327 11 C s 72 10.055931 3 C s 217 9.829667 8 C s 247 -8.927522 9 C px 218 8.825933 8 C px 288 -8.795340 11 C pz 102 7.531536 4 C px 220 -7.273240 8 C pz 528 -6.915040 23 H s Vector 139 Occ=0.000000D+00 E= 3.428153D-01 MO Center= -8.5D-01, 4.3D-02, -8.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 15.578232 11 C s 249 13.313217 9 C pz 101 -12.855278 4 C s 287 -10.122946 11 C py 72 -9.359508 3 C s 246 8.606197 9 C s 102 -8.501870 4 C px 335 -8.058215 14 C px 336 7.674315 14 C py 247 -7.452898 9 C px Vector 140 Occ=0.000000D+00 E= 3.476409D-01 MO Center= -1.1D-01, -1.4D-01, -3.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 14.008670 11 C s 246 9.734376 9 C s 392 -7.949699 16 N s 101 -7.609797 4 C s 247 7.363826 9 C px 103 -6.598806 4 C py 249 6.572247 9 C pz 265 -6.567021 10 H s 218 -6.524329 8 C px 363 -5.538659 15 O s Vector 141 Occ=0.000000D+00 E= 3.484636D-01 MO Center= -5.3D-01, -2.9D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.750360 3 C s 285 -14.723074 11 C s 337 -11.183599 14 C pz 286 10.251354 11 C px 101 9.529119 4 C s 246 -9.379467 9 C s 334 8.663732 14 C s 130 -8.370331 5 N s 75 -8.120486 3 C pz 73 8.001426 3 C px Vector 142 Occ=0.000000D+00 E= 3.558001D-01 MO Center= 5.1D-01, 4.4D-01, -6.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 247 13.148461 9 C px 102 12.084210 4 C px 392 -8.031823 16 N s 218 -7.487641 8 C px 363 6.723785 15 O s 394 6.467229 16 N py 217 5.853887 8 C s 450 5.822185 18 O s 101 5.449993 4 C s 104 -5.282643 4 C pz Vector 143 Occ=0.000000D+00 E= 3.586573D-01 MO Center= -1.0D+00, -2.6D-01, -8.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 11.296764 3 C py 103 -10.188388 4 C py 288 -8.672975 11 C pz 285 -7.840910 11 C s 75 6.540523 3 C pz 336 -6.378135 14 C py 219 5.846145 8 C py 363 5.825988 15 O s 337 5.683380 14 C pz 303 5.336087 12 H s Vector 144 Occ=0.000000D+00 E= 3.662902D-01 MO Center= 2.5D-01, 1.7D-01, 1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 14.156031 11 C s 392 -14.061829 16 N s 288 9.701225 11 C pz 220 7.875441 8 C pz 334 6.905939 14 C s 102 -6.863700 4 C px 103 -6.767829 4 C py 248 6.382628 9 C py 421 5.034058 17 O s 132 4.822680 5 N py Vector 145 Occ=0.000000D+00 E= 3.693992D-01 MO Center= 1.7D-01, 2.8D-01, 1.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 21.499700 11 C s 75 19.494277 3 C pz 246 17.495045 9 C s 101 -15.217168 4 C s 72 -12.718076 3 C s 220 9.233944 8 C pz 336 -8.579010 14 C py 130 -7.945906 5 N s 103 -7.826576 4 C py 219 7.861024 8 C py Vector 146 Occ=0.000000D+00 E= 3.756816D-01 MO Center= 3.3D-01, 1.5D-01, -3.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 247 22.596041 9 C px 104 -15.021895 4 C pz 218 -12.744504 8 C px 265 -12.053292 10 H s 130 10.219667 5 N s 286 -9.783025 11 C px 248 -9.260588 9 C py 394 9.220290 16 N py 101 -8.767345 4 C s 246 8.543306 9 C s Vector 147 Occ=0.000000D+00 E= 3.824136D-01 MO Center= 4.8D-02, 2.1D-01, 4.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 21.116714 5 N s 104 -17.522407 4 C pz 392 14.683847 16 N s 75 13.191353 3 C pz 133 12.055744 5 N pz 288 -9.611856 11 C pz 286 -9.410567 11 C px 334 -9.180745 14 C s 247 -8.827348 9 C px 159 -8.535302 6 O s Vector 148 Occ=0.000000D+00 E= 3.849382D-01 MO Center= -3.7D-01, -2.3D-01, 2.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 10.871161 4 C px 131 -10.705865 5 N px 130 9.250191 5 N s 75 -9.030616 3 C pz 392 8.417890 16 N s 248 -7.325515 9 C py 188 -7.113308 7 O s 265 -6.327947 10 H s 450 -6.156166 18 O s 393 5.747175 16 N px Vector 149 Occ=0.000000D+00 E= 3.875564D-01 MO Center= 7.7D-01, 3.9D-01, -7.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 10.079515 9 C pz 392 -9.582226 16 N s 220 8.371022 8 C pz 363 7.913863 15 O s 285 7.376659 11 C s 421 7.310868 17 O s 286 6.337289 11 C px 101 -6.273323 4 C s 102 -5.743718 4 C px 450 4.864739 18 O s Vector 150 Occ=0.000000D+00 E= 3.952164D-01 MO Center= -6.2D-01, 2.4D-01, -4.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 43.405651 11 C s 72 -29.014889 3 C s 101 -27.647953 4 C s 246 25.819581 9 C s 75 18.026691 3 C pz 336 -15.738929 14 C py 286 -12.205787 11 C px 74 10.810039 3 C py 392 -10.595623 16 N s 335 -10.522032 14 C px Vector 151 Occ=0.000000D+00 E= 4.016014D-01 MO Center= 9.5D-01, 4.0D-01, 1.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 40.623880 11 C s 101 -34.337601 4 C s 246 26.661325 9 C s 72 -24.302106 3 C s 392 22.650344 16 N s 220 20.214932 8 C pz 130 -19.672342 5 N s 218 -18.029596 8 C px 102 -16.520795 4 C px 249 16.299345 9 C pz Vector 152 Occ=0.000000D+00 E= 4.093068D-01 MO Center= 1.1D-01, -6.3D-03, -3.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 30.058614 11 C s 101 -19.396452 4 C s 246 17.853321 9 C s 102 -13.759954 4 C px 249 12.453249 9 C pz 72 -10.582859 3 C s 218 -10.155525 8 C px 220 7.564937 8 C pz 217 -6.700466 8 C s 334 6.413902 14 C s Vector 153 Occ=0.000000D+00 E= 4.177044D-01 MO Center= 7.2D-01, -5.1D-01, 6.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.368809 4 C s 285 -26.953848 11 C s 72 22.344411 3 C s 479 -17.919313 19 O s 102 17.203287 4 C px 249 -16.775282 9 C pz 246 -14.786073 9 C s 130 -14.015187 5 N s 217 13.874476 8 C s 247 11.544787 9 C px Vector 154 Occ=0.000000D+00 E= 4.211944D-01 MO Center= -8.1D-01, -6.4D-01, 4.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 247 17.998394 9 C px 104 -15.915278 4 C pz 130 14.579515 5 N s 43 -12.779068 2 O s 188 -10.743224 7 O s 218 -10.749740 8 C px 479 9.868879 19 O s 392 -9.371693 16 N s 131 -8.737535 5 N px 72 7.682731 3 C s Vector 155 Occ=0.000000D+00 E= 4.249692D-01 MO Center= 6.5D-02, 3.6D-01, 8.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 26.202389 5 N s 285 25.554282 11 C s 101 -22.852837 4 C s 72 -19.382035 3 C s 246 16.879168 9 C s 159 -15.241827 6 O s 421 -12.618880 17 O s 392 12.500963 16 N s 218 -11.720856 8 C px 104 -11.425669 4 C pz Vector 156 Occ=0.000000D+00 E= 4.292078D-01 MO Center= 2.0D-01, 5.7D-01, 4.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 10.231129 8 C pz 72 -8.973212 3 C s 557 8.944529 26 H s 130 7.757066 5 N s 285 7.723119 11 C s 363 -6.962636 15 O s 335 -6.817046 14 C px 479 -6.547211 19 O s 482 -5.969146 19 O pz 101 -5.709704 4 C s Vector 157 Occ=0.000000D+00 E= 4.395578D-01 MO Center= -1.1D+00, -9.9D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 -13.588865 11 C s 72 13.285423 3 C s 336 11.997764 14 C py 130 -11.838151 5 N s 392 10.566530 16 N s 286 10.234189 11 C px 75 -8.026013 3 C pz 335 7.856380 14 C px 330 -7.512850 14 C s 248 -7.468909 9 C py Vector 158 Occ=0.000000D+00 E= 4.537590D-01 MO Center= 5.0D-02, 7.9D-02, -1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 11.349573 9 C pz 285 10.950345 11 C s 281 -7.622760 11 C s 336 7.517200 14 C py 246 6.602004 9 C s 74 -6.434873 3 C py 97 -6.452681 4 C s 102 -6.327485 4 C px 101 -5.703825 4 C s 130 5.489490 5 N s Vector 159 Occ=0.000000D+00 E= 4.730641D-01 MO Center= 1.3D+00, -4.5D-02, -5.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 421 19.731575 17 O s 394 -17.376515 16 N py 450 -17.075477 18 O s 72 12.521948 3 C s 285 -12.479108 11 C s 246 -8.892541 9 C s 101 8.392248 4 C s 130 -7.342114 5 N s 75 -6.811092 3 C pz 220 -6.108952 8 C pz Vector 160 Occ=0.000000D+00 E= 4.778799D-01 MO Center= -4.5D-01, 1.7D-01, 2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.869164 7 O s 392 -22.329418 16 N s 130 -20.470634 5 N s 131 18.652002 5 N px 450 15.109739 18 O s 102 -13.549168 4 C px 247 11.867521 9 C px 285 10.745173 11 C s 75 8.502804 3 C pz 159 -8.472960 6 O s Vector 161 Occ=0.000000D+00 E= 4.887042D-01 MO Center= 3.1D-01, 3.1D-01, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 247 -16.193243 9 C px 450 -16.208183 18 O s 130 14.788084 5 N s 421 12.878977 17 O s 394 -12.464976 16 N py 392 11.446613 16 N s 393 10.500353 16 N px 285 -9.775894 11 C s 246 -8.969654 9 C s 218 6.693883 8 C px Vector 162 Occ=0.000000D+00 E= 4.902209D-01 MO Center= -6.2D-01, -2.2D-01, 5.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 18.939882 11 C s 188 17.431542 7 O s 130 -15.086610 5 N s 131 14.424202 5 N px 102 -12.781282 4 C px 246 12.394159 9 C s 101 -12.046885 4 C s 249 12.088111 9 C pz 287 -7.456833 11 C py 213 7.184382 8 C s Vector 163 Occ=0.000000D+00 E= 5.039094D-01 MO Center= -1.2D+00, -1.7D-01, 9.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.337482 6 O s 188 -18.142428 7 O s 131 -16.037905 5 N px 247 11.944808 9 C px 218 -10.612933 8 C px 285 8.591942 11 C s 246 8.491874 9 C s 74 -8.110192 3 C py 133 -8.106685 5 N pz 421 -7.472279 17 O s Vector 164 Occ=0.000000D+00 E= 5.063017D-01 MO Center= -7.0D-02, -3.0D-01, -7.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 19.924925 5 N s 285 -12.952554 11 C s 102 11.177863 4 C px 104 -10.914985 4 C pz 392 -10.617858 16 N s 101 9.697710 4 C s 246 -9.529987 9 C s 249 -9.539114 9 C pz 247 8.604445 9 C px 450 8.640031 18 O s Vector 165 Occ=0.000000D+00 E= 5.172149D-01 MO Center= -9.5D-01, -6.8D-01, -2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 10.508378 4 C pz 130 -10.395316 5 N s 159 8.441862 6 O s 131 -5.716757 5 N px 68 5.372669 3 C s 75 -5.372083 3 C pz 14 -4.746714 1 C s 97 4.609695 4 C s 249 4.507109 9 C pz 213 4.297471 8 C s Vector 166 Occ=0.000000D+00 E= 5.313340D-01 MO Center= 9.9D-02, -1.0D-01, -3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 10.365387 11 C px 285 -9.403442 11 C s 72 8.880005 3 C s 68 -8.307442 3 C s 336 8.011481 14 C py 75 -7.893297 3 C pz 242 7.919746 9 C s 246 -6.618797 9 C s 130 5.996512 5 N s 248 -5.921541 9 C py Vector 167 Occ=0.000000D+00 E= 5.388132D-01 MO Center= 3.5D-01, 1.9D-02, 4.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 19.967735 11 C s 101 -13.856278 4 C s 72 -13.221808 3 C s 130 11.649829 5 N s 450 10.483319 18 O s 246 9.823231 9 C s 392 -9.698266 16 N s 394 9.206589 16 N py 159 -8.732813 6 O s 287 -7.061682 11 C py Vector 168 Occ=0.000000D+00 E= 5.528749D-01 MO Center= -6.1D-01, 4.7D-01, -1.3D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.730328 11 C s 247 9.155500 9 C px 392 -8.978090 16 N s 97 8.883174 4 C s 130 -8.446732 5 N s 285 7.697484 11 C s 68 -7.561643 3 C s 242 -6.176376 9 C s 159 5.979812 6 O s 246 5.537829 9 C s Vector 169 Occ=0.000000D+00 E= 5.654043D-01 MO Center= -7.4D-02, -1.7D-01, -6.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 23.296389 11 C s 246 14.324878 9 C s 247 14.066593 9 C px 101 -13.969696 4 C s 218 -10.871452 8 C px 392 -10.901035 16 N s 72 -10.205733 3 C s 450 10.128335 18 O s 213 9.068079 8 C s 394 8.040313 16 N py Vector 170 Occ=0.000000D+00 E= 5.737534D-01 MO Center= -1.6D-01, -5.5D-01, -3.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 9.016199 9 C s 392 7.723044 16 N s 285 -7.644049 11 C s 104 7.123647 4 C pz 101 5.677659 4 C s 75 -5.479543 3 C pz 557 -5.436951 26 H s 14 5.263583 1 C s 220 -5.062570 8 C pz 248 -4.448097 9 C py Vector 171 Occ=0.000000D+00 E= 5.753595D-01 MO Center= -6.8D-01, -5.1D-01, -3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.577696 14 C py 286 5.694100 11 C px 102 -5.398636 4 C px 213 -5.306837 8 C s 242 -5.272222 9 C s 97 4.748211 4 C s 330 -4.545025 14 C s 392 4.328086 16 N s 394 -4.301277 16 N py 247 -3.951624 9 C px Vector 172 Occ=0.000000D+00 E= 5.853625D-01 MO Center= -9.6D-01, -7.4D-01, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.716914 1 C s 72 9.295620 3 C s 131 -8.459554 5 N px 247 8.139702 9 C px 330 7.688884 14 C s 159 7.540053 6 O s 335 7.531697 14 C px 188 -7.319136 7 O s 285 -6.756310 11 C s 75 -6.468068 3 C pz Vector 173 Occ=0.000000D+00 E= 5.944630D-01 MO Center= -8.8D-01, -1.0D+00, 2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.131062 3 C s 130 8.689404 5 N s 392 8.482987 16 N s 159 -6.280924 6 O s 242 6.261636 9 C s 330 -5.131870 14 C s 285 -4.548592 11 C s 131 4.395745 5 N px 557 -4.370511 26 H s 104 -4.183883 4 C pz Vector 174 Occ=0.000000D+00 E= 6.013530D-01 MO Center= 3.6D-01, -4.4D-01, -2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.538793 16 N s 248 -5.852489 9 C py 557 -5.644263 26 H s 281 -4.981612 11 C s 103 -4.631317 4 C py 102 -4.561778 4 C px 219 4.535575 8 C py 243 -4.498214 9 C px 10 4.329702 1 C s 130 -4.292731 5 N s Vector 175 Occ=0.000000D+00 E= 6.049170D-01 MO Center= -5.4D-01, -8.6D-01, 3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.727390 1 C s 72 -9.685207 3 C s 74 7.660689 3 C py 392 6.202200 16 N s 102 6.053919 4 C px 97 5.748334 4 C s 335 -5.633246 14 C px 213 5.561537 8 C s 334 -5.270077 14 C s 281 -5.238493 11 C s Vector 176 Occ=0.000000D+00 E= 6.068765D-01 MO Center= -9.4D-01, -1.1D+00, 5.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 247 -12.406743 9 C px 14 11.314456 1 C s 130 10.557634 5 N s 392 8.180508 16 N s 97 -6.914707 4 C s 286 6.075544 11 C px 450 -5.616856 18 O s 72 -5.114647 3 C s 249 4.884802 9 C pz 393 4.825976 16 N px Vector 177 Occ=0.000000D+00 E= 6.118212D-01 MO Center= -4.8D-01, -1.4D+00, 7.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 14.435660 1 C s 330 -8.758539 14 C s 14 8.616496 1 C s 286 7.284710 11 C px 392 6.803649 16 N s 336 6.488456 14 C py 285 -6.441556 11 C s 517 -6.040958 22 H s 43 -5.731167 2 O s 72 5.724375 3 C s Vector 178 Occ=0.000000D+00 E= 6.170329D-01 MO Center= -3.6D-01, -3.1D-01, -5.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 15.356762 5 N s 97 -8.908052 4 C s 10 7.488957 1 C s 104 -5.780375 4 C pz 74 5.003961 3 C py 159 -4.810937 6 O s 288 -4.668268 11 C pz 213 4.235995 8 C s 336 -3.932985 14 C py 313 -3.759150 13 H s Vector 179 Occ=0.000000D+00 E= 6.288640D-01 MO Center= -8.3D-01, -7.6D-01, -7.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.576380 3 C s 336 7.482597 14 C py 330 -5.987329 14 C s 101 5.943028 4 C s 213 5.684267 8 C s 285 -5.321870 11 C s 130 -5.109191 5 N s 286 4.481984 11 C px 74 -3.645852 3 C py 97 -3.507951 4 C s Vector 180 Occ=0.000000D+00 E= 6.339141D-01 MO Center= -1.2D+00, -1.0D+00, 4.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 13.703133 1 C s 72 -11.987032 3 C s 285 11.959559 11 C s 101 -10.963005 4 C s 14 10.548396 1 C s 242 -6.906073 9 C s 130 6.823770 5 N s 97 -6.600900 4 C s 102 -6.184386 4 C px 75 5.969732 3 C pz Vector 181 Occ=0.000000D+00 E= 6.400422D-01 MO Center= 7.8D-02, 2.5D-01, -6.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 10.739803 14 C s 242 -8.977885 9 C s 213 8.314557 8 C s 247 -7.663023 9 C px 336 -7.418797 14 C py 75 6.125647 3 C pz 218 5.935531 8 C px 131 5.032528 5 N px 159 -4.970871 6 O s 286 -4.953685 11 C px Vector 182 Occ=0.000000D+00 E= 6.437847D-01 MO Center= -5.7D-01, -1.8D-01, -2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 9.391564 3 C pz 68 8.545885 3 C s 249 -8.222658 9 C pz 286 -6.688987 11 C px 97 5.749074 4 C s 248 -5.660045 9 C py 450 5.365442 18 O s 103 4.970119 4 C py 392 -4.973593 16 N s 394 4.961095 16 N py Vector 183 Occ=0.000000D+00 E= 6.521512D-01 MO Center= -4.5D-01, -3.6D-01, 9.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -10.448063 6 O s 131 9.763341 5 N px 242 8.009126 9 C s 188 5.866111 7 O s 75 5.537094 3 C pz 104 -5.249820 4 C pz 130 5.128094 5 N s 72 5.063057 3 C s 74 -4.882834 3 C py 10 4.720928 1 C s Vector 184 Occ=0.000000D+00 E= 6.577506D-01 MO Center= -4.4D-01, -4.9D-01, -6.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 14.020451 11 C s 392 -10.879782 16 N s 102 -10.389088 4 C px 101 -9.944162 4 C s 249 8.677810 9 C pz 336 7.671926 14 C py 213 7.111436 8 C s 242 6.979800 9 C s 246 6.893224 9 C s 286 6.346775 11 C px Vector 185 Occ=0.000000D+00 E= 6.673671D-01 MO Center= -2.4D-01, -2.8D-01, 6.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 12.466392 11 C s 75 11.292967 3 C pz 557 -10.716286 26 H s 104 -9.627721 4 C pz 101 -9.389382 4 C s 72 -8.688197 3 C s 246 7.595236 9 C s 242 -7.465892 9 C s 130 7.375945 5 N s 247 7.099087 9 C px Vector 186 Occ=0.000000D+00 E= 6.773278D-01 MO Center= -1.1D-02, -3.3D-01, 4.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.913658 4 C s 281 10.967980 11 C s 14 9.804583 1 C s 75 -9.142546 3 C pz 246 -7.103095 9 C s 213 -6.377047 8 C s 219 -6.058859 8 C py 285 -6.030986 11 C s 247 -5.619671 9 C px 242 -5.042715 9 C s Vector 187 Occ=0.000000D+00 E= 6.787498D-01 MO Center= -7.7D-01, -5.2D-01, -8.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 15.844379 11 C s 74 -11.510143 3 C py 246 11.429753 9 C s 330 -11.158039 14 C s 336 10.562888 14 C py 101 -10.044915 4 C s 247 -9.547120 9 C px 72 -9.215038 3 C s 281 9.010211 11 C s 104 7.847429 4 C pz Vector 188 Occ=0.000000D+00 E= 6.818962D-01 MO Center= -2.3D-01, -2.0D-01, -4.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 13.746371 11 C s 101 -10.503060 4 C s 330 -10.396829 14 C s 220 8.365377 8 C pz 72 -8.194066 3 C s 75 7.578916 3 C pz 131 7.016011 5 N px 248 6.995352 9 C py 14 -6.409736 1 C s 102 -6.441587 4 C px Vector 189 Occ=0.000000D+00 E= 6.877409D-01 MO Center= -6.3D-01, -2.8D-01, -1.1D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 14.728689 11 C s 246 13.595803 9 C s 75 10.321008 3 C pz 101 -9.652656 4 C s 281 8.987405 11 C s 72 -8.584751 3 C s 392 7.082396 16 N s 335 -6.484237 14 C px 218 -6.122465 8 C px 331 -5.677538 14 C px Vector 190 Occ=0.000000D+00 E= 6.902299D-01 MO Center= 4.8D-03, 4.3D-01, -4.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 27.334521 11 C s 246 18.430106 9 C s 101 -15.432841 4 C s 72 -13.984522 3 C s 75 11.952204 3 C pz 68 -8.398011 3 C s 330 -8.169474 14 C s 479 -8.114807 19 O s 213 7.849810 8 C s 249 6.984581 9 C pz Vector 191 Occ=0.000000D+00 E= 7.064800D-01 MO Center= -5.9D-02, -2.0D-01, -8.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 25.784707 11 C s 101 -17.325234 4 C s 242 -13.980417 9 C s 248 13.539154 9 C py 72 -12.122642 3 C s 246 11.870304 9 C s 220 10.664351 8 C pz 10 -10.057237 1 C s 102 -9.721589 4 C px 97 -8.318862 4 C s Vector 192 Occ=0.000000D+00 E= 7.227384D-01 MO Center= 6.4D-01, -1.1D-02, -9.9D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 18.820278 11 C s 246 13.689716 9 C s 101 -12.706465 4 C s 288 12.644817 11 C pz 264 -9.099541 10 H s 303 -8.664073 12 H s 248 -7.651375 9 C py 72 -7.605347 3 C s 287 7.526856 11 C py 265 -7.287655 10 H s Vector 193 Occ=0.000000D+00 E= 7.335508D-01 MO Center= -3.3D-01, -5.9D-02, -2.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 11.982842 16 N s 281 -9.661171 11 C s 479 -8.881286 19 O s 557 8.158124 26 H s 330 7.737683 14 C s 43 7.538618 2 O s 104 7.085099 4 C pz 68 -6.345147 3 C s 285 -6.326058 11 C s 247 -5.663909 9 C px Vector 194 Occ=0.000000D+00 E= 7.444700D-01 MO Center= 3.3D-01, 1.5D-01, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 16.844800 16 N s 213 -13.520029 8 C s 557 -9.444625 26 H s 479 8.247329 19 O s 68 -8.203420 3 C s 388 -7.025522 16 N s 97 6.850897 4 C s 217 -6.001381 8 C s 219 -5.673327 8 C py 285 -5.295325 11 C s Vector 195 Occ=0.000000D+00 E= 7.495354D-01 MO Center= 3.9D-01, 1.7D-01, -7.2D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 13.992925 11 C s 101 -10.669351 4 C s 97 -9.848058 4 C s 72 -9.344576 3 C s 130 8.930766 5 N s 242 7.387373 9 C s 68 7.232178 3 C s 213 -7.016819 8 C s 246 6.881979 9 C s 220 5.158087 8 C pz Vector 196 Occ=0.000000D+00 E= 7.622473D-01 MO Center= -3.2D-01, 6.9D-02, -5.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 14.937604 5 N s 285 -14.743280 11 C s 213 13.248701 8 C s 242 -9.914653 9 C s 246 -8.495066 9 C s 392 8.288696 16 N s 97 -6.607327 4 C s 281 6.281317 11 C s 188 -6.218092 7 O s 75 -6.014733 3 C pz Vector 197 Occ=0.000000D+00 E= 7.748481D-01 MO Center= -3.0D-01, -1.8D-02, 2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 17.566344 5 N s 101 -10.592544 4 C s 72 -10.294770 3 C s 10 10.232311 1 C s 104 -8.069357 4 C pz 285 7.504957 11 C s 97 -6.928720 4 C s 330 6.098584 14 C s 14 5.646249 1 C s 220 5.630493 8 C pz Vector 198 Occ=0.000000D+00 E= 7.847109D-01 MO Center= 1.8D-01, -1.3D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.829216 11 C s 213 -9.244271 8 C s 10 -7.644447 1 C s 218 -6.254902 8 C px 330 -6.254087 14 C s 130 5.455527 5 N s 388 -5.185625 16 N s 188 -4.736872 7 O s 247 4.558104 9 C px 14 -4.441117 1 C s Vector 199 Occ=0.000000D+00 E= 7.919055D-01 MO Center= 8.4D-01, 2.4D-01, -6.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 16.641980 8 C s 242 -10.944829 9 C s 97 -8.857764 4 C s 130 6.525895 5 N s 68 6.409192 3 C s 101 -5.613259 4 C s 285 5.303556 11 C s 336 -5.289701 14 C py 104 -4.724607 4 C pz 217 -4.578576 8 C s Vector 200 Occ=0.000000D+00 E= 8.144965D-01 MO Center= -1.1D-01, -1.7D-02, 3.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.496059 4 C s 285 -15.464906 11 C s 72 11.677812 3 C s 213 10.188449 8 C s 68 9.691953 3 C s 330 -8.500728 14 C s 97 -8.435741 4 C s 246 -7.689100 9 C s 130 -7.277122 5 N s 126 7.167519 5 N s Vector 201 Occ=0.000000D+00 E= 8.225599D-01 MO Center= -1.0D+00, -5.3D-01, -4.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 18.410821 14 C s 213 11.340665 8 C s 242 -11.238298 9 C s 43 -9.760168 2 O s 10 9.265028 1 C s 392 -5.765991 16 N s 363 -4.739622 15 O s 326 -4.394036 14 C s 126 4.361634 5 N s 71 4.013978 3 C pz Vector 202 Occ=0.000000D+00 E= 8.404808D-01 MO Center= -1.3D-01, -2.6D-01, -2.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.608711 4 C s 68 -11.701619 3 C s 10 -10.368414 1 C s 69 -6.059649 3 C px 100 -5.816695 4 C pz 71 -4.338234 3 C pz 330 4.342416 14 C s 213 -3.485425 8 C s 14 -3.389458 1 C s 45 -3.278547 2 O py Vector 203 Occ=0.000000D+00 E= 8.526683D-01 MO Center= 3.7D-01, -5.3D-02, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 11.437266 11 C s 281 -8.768721 11 C s 246 8.605268 9 C s 330 7.895522 14 C s 242 7.446162 9 C s 72 -6.860235 3 C s 101 -6.596942 4 C s 75 6.366978 3 C pz 286 -5.691236 11 C px 335 -4.359514 14 C px Vector 204 Occ=0.000000D+00 E= 8.690664D-01 MO Center= 3.4D-01, -1.3D-01, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 13.437344 9 C s 281 -7.127564 11 C s 68 -6.680665 3 C s 43 5.382897 2 O s 392 -5.001298 16 N s 10 -4.745415 1 C s 97 4.624210 4 C s 126 -4.597175 5 N s 213 -4.308542 8 C s 238 -3.814813 9 C s Vector 205 Occ=0.000000D+00 E= 8.796757D-01 MO Center= 5.5D-02, -9.0D-02, -8.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 10.684871 11 C s 246 9.535834 9 C s 392 9.358477 16 N s 330 7.421627 14 C s 101 -6.979060 4 C s 281 -6.945713 11 C s 126 -6.679542 5 N s 72 -6.581799 3 C s 388 -6.576446 16 N s 75 5.774101 3 C pz Vector 206 Occ=0.000000D+00 E= 8.928722D-01 MO Center= -7.4D-01, -3.6D-01, 9.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 -6.032714 14 C s 281 5.821999 11 C s 103 -4.571349 4 C py 97 -3.624823 4 C s 101 -3.439680 4 C s 285 3.144685 11 C s 126 3.035184 5 N s 72 -2.981556 3 C s 132 2.754587 5 N py 100 -2.727487 4 C pz Vector 207 Occ=0.000000D+00 E= 8.959703D-01 MO Center= 2.2D-01, 1.7D-01, -9.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 11.395093 8 C s 285 -10.454069 11 C s 101 8.171211 4 C s 72 7.822090 3 C s 131 -5.459809 5 N px 246 -5.253017 9 C s 188 -4.911552 7 O s 98 -4.601393 4 C px 479 -4.065532 19 O s 68 -3.827595 3 C s Vector 208 Occ=0.000000D+00 E= 9.097251D-01 MO Center= 2.0D-01, 6.1D-02, -5.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 10.770020 16 N s 126 6.021744 5 N s 285 -5.707888 11 C s 10 5.401806 1 C s 97 -4.557370 4 C s 388 -3.939507 16 N s 242 3.859367 9 C s 421 -3.789012 17 O s 332 -3.309757 14 C py 248 -3.206547 9 C py Vector 209 Occ=0.000000D+00 E= 9.202590D-01 MO Center= -3.7D-01, -2.1D-02, 6.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.803344 4 C s 10 4.744590 1 C s 130 4.654372 5 N s 242 -4.574065 9 C s 126 -3.907104 5 N s 104 -3.440884 4 C pz 68 -3.195563 3 C s 43 -3.076330 2 O s 74 3.022781 3 C py 132 2.971218 5 N py Vector 210 Occ=0.000000D+00 E= 9.399757D-01 MO Center= -2.6D-01, -1.0D-01, -3.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 6.837276 5 N s 10 -6.095581 1 C s 97 -5.628761 4 C s 281 -4.548356 11 C s 330 3.714778 14 C s 71 3.373804 3 C pz 75 -3.043638 3 C pz 213 -2.749826 8 C s 336 2.585096 14 C py 133 -2.329876 5 N pz Vector 211 Occ=0.000000D+00 E= 9.458344D-01 MO Center= -1.2D-01, -3.6D-01, -4.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 10.719135 16 N s 285 -8.508580 11 C s 10 -8.273094 1 C s 247 -6.497776 9 C px 68 -6.252356 3 C s 101 5.415621 4 C s 330 4.664950 14 C s 100 -4.560247 4 C pz 218 4.300724 8 C px 450 -4.284560 18 O s Vector 212 Occ=0.000000D+00 E= 9.654235D-01 MO Center= -6.3D-01, 2.8D-02, -4.5D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 10.455242 8 C s 242 -10.020047 9 C s 281 8.072480 11 C s 97 -6.949858 4 C s 69 6.304759 3 C px 100 6.074674 4 C pz 330 -5.603671 14 C s 43 4.682792 2 O s 126 -4.496963 5 N s 98 -4.292133 4 C px Vector 213 Occ=0.000000D+00 E= 9.709287D-01 MO Center= 5.6D-01, 2.3D-01, -4.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 11.551722 9 C s 281 -6.298911 11 C s 247 6.075537 9 C px 126 -5.549533 5 N s 330 5.430014 14 C s 392 -5.366549 16 N s 102 3.860084 4 C px 100 3.802924 4 C pz 244 3.625476 9 C py 130 3.487129 5 N s Vector 214 Occ=0.000000D+00 E= 9.808996D-01 MO Center= -2.9D-01, -2.6D-01, -8.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 9.080656 11 C s 242 -7.464731 9 C s 101 -6.112462 4 C s 246 5.705886 9 C s 72 -5.079489 3 C s 130 -5.011585 5 N s 75 4.894467 3 C pz 102 -4.424242 4 C px 71 3.641960 3 C pz 281 3.591302 11 C s Vector 215 Occ=0.000000D+00 E= 9.837040D-01 MO Center= -1.7D-01, -6.2D-02, 6.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 8.908556 5 N s 330 7.223583 14 C s 71 4.346681 3 C pz 159 -4.097954 6 O s 286 4.049466 11 C px 247 -3.957685 9 C px 98 3.689019 4 C px 242 -3.522730 9 C s 285 -3.340851 11 C s 214 2.978896 8 C px Vector 216 Occ=0.000000D+00 E= 9.959039D-01 MO Center= -2.2D-01, -4.0D-01, 8.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.527770 4 C s 213 -7.645670 8 C s 421 4.092230 17 O s 479 3.758966 19 O s 247 -3.240971 9 C px 102 -2.703046 4 C px 281 -2.599464 11 C s 394 -2.559485 16 N py 39 2.423739 2 O s 188 2.432394 7 O s Vector 217 Occ=0.000000D+00 E= 1.002091D+00 MO Center= -2.9D-01, 6.4D-02, 5.7D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 6.419747 4 C pz 242 -6.309100 9 C s 68 6.124227 3 C s 281 5.903521 11 C s 392 -4.416491 16 N s 130 -4.369821 5 N s 10 4.109099 1 C s 71 4.057755 3 C pz 330 3.149520 14 C s 336 -2.966364 14 C py Vector 218 Occ=0.000000D+00 E= 1.015778D+00 MO Center= -6.1D-01, -2.2D-01, -5.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 11.263624 14 C s 97 -6.793735 4 C s 71 6.344906 3 C pz 363 -5.408483 15 O s 100 5.201024 4 C pz 285 5.081076 11 C s 68 4.370895 3 C s 69 4.052727 3 C px 281 -3.758979 11 C s 104 3.660454 4 C pz Vector 219 Occ=0.000000D+00 E= 1.018616D+00 MO Center= -1.1D+00, -7.0D-01, -6.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 8.977752 3 C pz 336 -7.349766 14 C py 104 -6.414831 4 C pz 285 5.785916 11 C s 101 -4.988840 4 C s 213 -4.862893 8 C s 246 4.660835 9 C s 218 -4.585903 8 C px 247 3.879313 9 C px 72 -3.822586 3 C s Vector 220 Occ=0.000000D+00 E= 1.041288D+00 MO Center= 7.1D-01, -9.2D-02, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 7.405771 14 C s 68 -6.178937 3 C s 479 -4.220015 19 O s 10 3.688291 1 C s 216 3.567990 8 C pz 363 -3.517934 15 O s 248 3.488689 9 C py 100 -3.361283 4 C pz 219 -2.960006 8 C py 286 -2.922460 11 C px Vector 221 Occ=0.000000D+00 E= 1.050375D+00 MO Center= 5.3D-02, 1.3D-01, -5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 8.904858 14 C s 213 -7.060023 8 C s 130 4.969583 5 N s 72 -4.708440 3 C s 101 -4.429081 4 C s 285 4.436875 11 C s 242 3.616763 9 C s 359 3.590719 15 O s 188 -3.445740 7 O s 71 3.130311 3 C pz Vector 222 Occ=0.000000D+00 E= 1.057564D+00 MO Center= -2.1D-01, -2.8D-01, 3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.687663 3 C s 330 -8.494467 14 C s 126 -6.516022 5 N s 100 5.791904 4 C pz 75 3.957806 3 C pz 97 -3.966597 4 C s 281 3.363817 11 C s 213 3.320690 8 C s 10 2.946829 1 C s 249 -2.869526 9 C pz Vector 223 Occ=0.000000D+00 E= 1.068605D+00 MO Center= -8.4D-01, -6.8D-01, -5.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 10.245058 8 C s 97 -8.111334 4 C s 242 -6.494672 9 C s 68 -3.830049 3 C s 103 -3.577416 4 C py 286 3.393810 11 C px 359 3.348653 15 O s 249 3.328432 9 C pz 98 -3.302162 4 C px 43 3.126168 2 O s Vector 224 Occ=0.000000D+00 E= 1.073463D+00 MO Center= -2.7D-01, -1.4D-01, -7.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 11.717398 8 C s 281 5.443115 11 C s 242 -4.713604 9 C s 363 -4.478819 15 O s 98 -4.403010 4 C px 97 -4.261566 4 C s 68 -3.669751 3 C s 69 3.609551 3 C px 421 3.144866 17 O s 73 3.026207 3 C px Vector 225 Occ=0.000000D+00 E= 1.082664D+00 MO Center= -2.4D-01, -4.2D-01, -7.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.006242 4 C s 126 -7.563693 5 N s 101 5.205044 4 C s 10 -4.473924 1 C s 218 3.910664 8 C px 100 3.685412 4 C pz 285 -3.642154 11 C s 247 -3.562219 9 C px 249 -3.451442 9 C pz 102 3.386755 4 C px Vector 226 Occ=0.000000D+00 E= 1.086246D+00 MO Center= 1.0D+00, -6.1D-02, -4.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 247 6.390395 9 C px 421 -5.109890 17 O s 97 -4.596606 4 C s 330 -4.406212 14 C s 246 4.105061 9 C s 285 3.589505 11 C s 75 2.859026 3 C pz 218 -2.719631 8 C px 390 2.636495 16 N py 446 2.585213 18 O s Vector 227 Occ=0.000000D+00 E= 1.097698D+00 MO Center= 3.3D-01, 8.3D-02, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 9.153060 14 C s 281 -7.559717 11 C s 126 7.257879 5 N s 68 -6.928134 3 C s 249 -6.508356 9 C pz 102 6.146318 4 C px 101 6.046246 4 C s 285 -5.792417 11 C s 100 -5.638996 4 C pz 97 -4.625427 4 C s Vector 228 Occ=0.000000D+00 E= 1.100072D+00 MO Center= 2.5D-01, -1.3D-01, -9.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.263472 4 C s 281 4.556251 11 C s 126 -4.455485 5 N s 249 3.187864 9 C pz 285 3.086807 11 C s 220 3.005952 8 C pz 101 -2.970136 4 C s 102 -2.892347 4 C px 213 -2.772549 8 C s 286 2.750921 11 C px Vector 229 Occ=0.000000D+00 E= 1.108808D+00 MO Center= -1.6D-01, -4.4D-01, -1.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 -4.137841 11 C px 159 -3.915060 6 O s 10 3.845326 1 C s 75 3.624185 3 C pz 188 3.213771 7 O s 68 -3.196302 3 C s 220 -2.869129 8 C pz 39 -2.618295 2 O s 249 -2.567555 9 C pz 131 2.495043 5 N px Vector 230 Occ=0.000000D+00 E= 1.116348D+00 MO Center= -5.1D-01, 1.0D-01, 1.4D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -8.425934 8 C s 97 8.258637 4 C s 159 7.649360 6 O s 126 -6.152238 5 N s 285 -6.061835 11 C s 130 -5.978515 5 N s 188 4.293973 7 O s 220 -3.700993 8 C pz 101 3.410295 4 C s 246 -3.358352 9 C s Vector 231 Occ=0.000000D+00 E= 1.119890D+00 MO Center= 4.4D-01, 2.1D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.551100 5 N s 479 -5.118584 19 O s 392 4.603943 16 N s 421 -4.131529 17 O s 330 4.066745 14 C s 71 3.609910 3 C pz 388 -3.627787 16 N s 97 -3.262977 4 C s 98 3.078106 4 C px 247 -3.021527 9 C px Vector 232 Occ=0.000000D+00 E= 1.124920D+00 MO Center= 1.1D-01, 1.6D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 10.738602 11 C s 102 -9.660524 4 C px 281 -7.881307 11 C s 101 -7.237161 4 C s 249 7.139436 9 C pz 218 -7.027782 8 C px 363 -6.748302 15 O s 246 6.712848 9 C s 247 5.419441 9 C px 479 5.370349 19 O s Vector 233 Occ=0.000000D+00 E= 1.131090D+00 MO Center= -1.9D-01, -1.1D-01, 3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.749220 3 C s 126 7.472226 5 N s 101 6.692714 4 C s 285 -6.439096 11 C s 68 -5.303873 3 C s 74 -5.208165 3 C py 281 4.677624 11 C s 100 -4.301148 4 C pz 392 -4.203144 16 N s 337 -4.082358 14 C pz Vector 234 Occ=0.000000D+00 E= 1.135704D+00 MO Center= -2.6D-01, 1.9D-02, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 9.791618 8 C s 330 -8.740769 14 C s 68 6.406936 3 C s 43 5.865240 2 O s 72 -5.783599 3 C s 242 -5.415212 9 C s 188 -5.322904 7 O s 126 -4.572531 5 N s 71 -4.427678 3 C pz 159 4.163179 6 O s Vector 235 Occ=0.000000D+00 E= 1.143889D+00 MO Center= 2.2D+00, -1.8D-01, -9.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 -8.388254 14 C s 421 -8.103038 17 O s 285 7.798692 11 C s 450 7.534938 18 O s 97 -7.045824 4 C s 394 6.708079 16 N py 72 -5.905647 3 C s 101 -5.599271 4 C s 242 -5.032689 9 C s 281 4.933640 11 C s Vector 236 Occ=0.000000D+00 E= 1.149507D+00 MO Center= 1.3D-01, -1.3D-01, 2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 7.983324 14 C s 285 6.140812 11 C s 101 -5.593912 4 C s 479 5.132402 19 O s 130 4.641324 5 N s 475 -4.303755 19 O s 102 -4.080325 4 C px 126 4.063176 5 N s 213 -3.915310 8 C s 72 -3.794026 3 C s Vector 237 Occ=0.000000D+00 E= 1.152071D+00 MO Center= -5.7D-01, -1.8D-01, 1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.615063 3 C s 330 -5.267280 14 C s 74 -5.146754 3 C py 97 -4.642482 4 C s 285 4.621133 11 C s 220 3.464441 8 C pz 103 3.399733 4 C py 246 3.191899 9 C s 286 -3.094792 11 C px 219 -3.046911 8 C py Vector 238 Occ=0.000000D+00 E= 1.158708D+00 MO Center= 2.9D-01, 6.0D-02, 4.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.091247 3 C s 392 7.721490 16 N s 330 -7.340890 14 C s 188 6.679230 7 O s 285 -6.564985 11 C s 213 -6.261711 8 C s 126 -5.788768 5 N s 218 5.684637 8 C px 131 5.310556 5 N px 247 -4.969693 9 C px Vector 239 Occ=0.000000D+00 E= 1.160587D+00 MO Center= -8.8D-01, 1.6D-01, -2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.958298 7 O s 213 6.206465 8 C s 130 -5.817386 5 N s 43 -5.372006 2 O s 39 4.445586 2 O s 72 4.378858 3 C s 131 4.288644 5 N px 159 -3.521222 6 O s 220 3.282277 8 C pz 97 -3.141162 4 C s Vector 240 Occ=0.000000D+00 E= 1.166043D+00 MO Center= 1.2D-01, 1.7D-01, -9.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 8.671615 5 N s 285 8.131699 11 C s 159 -6.102234 6 O s 101 -6.063760 4 C s 72 -6.027609 3 C s 242 6.018260 9 C s 246 4.641036 9 C s 450 4.036354 18 O s 71 -3.862988 3 C pz 281 -3.728086 11 C s Vector 241 Occ=0.000000D+00 E= 1.176350D+00 MO Center= -3.4D-01, 2.0D-01, 7.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 16.104166 5 N s 188 -13.473953 7 O s 131 -7.712596 5 N px 104 -7.542174 4 C pz 213 -4.981689 8 C s 330 -4.820947 14 C s 97 4.766481 4 C s 102 4.747582 4 C px 281 4.700490 11 C s 127 -4.025203 5 N px Vector 242 Occ=0.000000D+00 E= 1.178227D+00 MO Center= -6.1D-01, -3.6D-01, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 13.077244 11 C s 101 -11.643316 4 C s 72 -7.512662 3 C s 102 -6.434608 4 C px 246 5.985756 9 C s 249 5.623948 9 C pz 130 5.441323 5 N s 217 -4.997926 8 C s 220 4.944434 8 C pz 218 -4.908374 8 C px Vector 243 Occ=0.000000D+00 E= 1.188594D+00 MO Center= -1.5D-01, -2.3D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 6.609795 5 N s 242 6.394337 9 C s 330 -6.298883 14 C s 421 -5.128180 17 O s 43 -4.323988 2 O s 72 4.284638 3 C s 359 4.204281 15 O s 394 3.973294 16 N py 74 -3.938991 3 C py 336 3.496374 14 C py Vector 244 Occ=0.000000D+00 E= 1.190721D+00 MO Center= -2.4D-02, 8.0D-02, -2.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 14.129844 16 N s 450 -11.807805 18 O s 97 7.191453 4 C s 72 -5.728354 3 C s 246 5.620819 9 C s 75 5.447233 3 C pz 188 -5.351684 7 O s 101 -4.918517 4 C s 242 -4.248398 9 C s 285 4.181058 11 C s Vector 245 Occ=0.000000D+00 E= 1.199172D+00 MO Center= 5.0D-01, 3.1D-01, 6.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 14.172656 3 C s 101 13.677593 4 C s 285 -13.644793 11 C s 392 -10.203810 16 N s 246 -9.320002 9 C s 220 -7.226704 8 C pz 43 -6.330834 2 O s 450 6.105573 18 O s 218 5.939238 8 C px 213 -5.813397 8 C s Vector 246 Occ=0.000000D+00 E= 1.202941D+00 MO Center= -3.1D-01, -2.1D-02, -4.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.130094 11 C s 421 7.090847 17 O s 188 6.763570 7 O s 392 -6.586409 16 N s 131 6.190968 5 N px 242 -6.100536 9 C s 102 -5.902517 4 C px 330 -5.696666 14 C s 213 -4.891123 8 C s 130 -4.256897 5 N s Vector 247 Occ=0.000000D+00 E= 1.209550D+00 MO Center= 3.9D-02, -4.9D-03, -6.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 12.533002 16 N s 130 9.707161 5 N s 68 -8.209546 3 C s 421 -7.783347 17 O s 330 6.194096 14 C s 72 -5.869821 3 C s 281 -5.587206 11 C s 102 5.245534 4 C px 417 4.777293 17 O s 43 4.442339 2 O s Vector 248 Occ=0.000000D+00 E= 1.216569D+00 MO Center= 2.0D-01, 6.3D-02, 5.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 -11.859623 11 C s 281 10.802280 11 C s 330 -10.536177 14 C s 101 9.314111 4 C s 72 9.252759 3 C s 75 -7.292909 3 C pz 68 6.877223 3 C s 130 -6.173947 5 N s 246 -6.009201 9 C s 159 5.475404 6 O s Vector 249 Occ=0.000000D+00 E= 1.223194D+00 MO Center= 6.7D-01, 2.6D-01, -3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -11.072403 11 C s 392 -10.671137 16 N s 247 10.397023 9 C px 242 8.352812 9 C s 330 6.943080 14 C s 417 -6.657050 17 O s 159 -6.147950 6 O s 450 6.168806 18 O s 393 -5.480641 16 N px 285 4.911576 11 C s Vector 250 Occ=0.000000D+00 E= 1.232436D+00 MO Center= 7.9D-01, 2.6D-01, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 21.308389 11 C s 246 15.422530 9 C s 450 14.425172 18 O s 130 -12.793359 5 N s 421 -12.153490 17 O s 101 -11.581073 4 C s 394 11.069297 16 N py 247 9.326882 9 C px 72 -8.673439 3 C s 392 -8.403681 16 N s Vector 251 Occ=0.000000D+00 E= 1.239449D+00 MO Center= -5.4D-02, -1.5D-01, -3.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 421 11.847977 17 O s 213 11.391753 8 C s 242 -10.537210 9 C s 285 -9.375656 11 C s 101 9.150933 4 C s 246 -7.586803 9 C s 394 -7.023446 16 N py 97 -6.365732 4 C s 450 -5.425225 18 O s 417 -5.237396 17 O s Vector 252 Occ=0.000000D+00 E= 1.244291D+00 MO Center= -1.6D-01, 2.7D-01, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 12.526986 8 C s 285 -7.566162 11 C s 242 -6.840044 9 C s 98 -6.581584 4 C px 281 6.437025 11 C s 247 -6.211070 9 C px 330 -5.777240 14 C s 450 -5.766418 18 O s 102 5.385027 4 C px 218 5.269903 8 C px Vector 253 Occ=0.000000D+00 E= 1.252364D+00 MO Center= -6.7D-01, 5.9D-04, 6.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 11.192201 5 N s 68 9.704951 3 C s 188 -9.519755 7 O s 285 -9.075165 11 C s 330 -8.333019 14 C s 101 6.929454 4 C s 246 -6.664077 9 C s 213 -6.205332 8 C s 102 5.853990 4 C px 10 -5.599726 1 C s Vector 254 Occ=0.000000D+00 E= 1.256475D+00 MO Center= 3.0D-01, -3.7D-02, 5.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 12.801425 8 C s 242 -10.233056 9 C s 130 8.198832 5 N s 159 -7.724527 6 O s 68 -6.207263 3 C s 97 -5.442253 4 C s 104 -5.111392 4 C pz 98 -4.449869 4 C px 392 -4.451979 16 N s 131 4.384562 5 N px Vector 255 Occ=0.000000D+00 E= 1.267570D+00 MO Center= -1.3D-01, -2.5D-01, -1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 450 9.699067 18 O s 68 7.493858 3 C s 421 -7.087521 17 O s 394 6.896281 16 N py 247 6.759082 9 C px 392 -6.765034 16 N s 159 6.296436 6 O s 97 -6.053906 4 C s 130 -5.916638 5 N s 213 4.881163 8 C s Vector 256 Occ=0.000000D+00 E= 1.271871D+00 MO Center= -1.4D-01, -1.2D-01, -3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 450 7.617091 18 O s 102 6.168430 4 C px 392 -5.634245 16 N s 394 5.410038 16 N py 330 5.154926 14 C s 75 5.052328 3 C pz 249 -5.059008 9 C pz 97 4.616904 4 C s 104 -4.634787 4 C pz 130 4.216747 5 N s Vector 257 Occ=0.000000D+00 E= 1.281329D+00 MO Center= -4.1D-01, -7.3D-03, 6.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 12.364406 14 C s 68 -9.956225 3 C s 130 -9.260224 5 N s 159 8.755971 6 O s 285 -8.569899 11 C s 101 7.897697 4 C s 104 7.155274 4 C pz 220 -6.525068 8 C pz 281 -6.401010 11 C s 72 5.653672 3 C s Vector 258 Occ=0.000000D+00 E= 1.290857D+00 MO Center= 2.7D-01, -2.9D-02, -1.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.930172 11 C s 130 7.698477 5 N s 188 -7.050075 7 O s 285 -6.436975 11 C s 101 5.546353 4 C s 10 -5.007452 1 C s 97 -4.925692 4 C s 102 4.918387 4 C px 131 -4.845006 5 N px 249 -4.570974 9 C pz Vector 259 Occ=0.000000D+00 E= 1.293984D+00 MO Center= 5.5D-01, 1.9D-01, -3.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 13.854616 9 C s 213 -12.087837 8 C s 285 7.430691 11 C s 159 -6.570432 6 O s 101 -6.438355 4 C s 72 -5.819301 3 C s 75 5.745219 3 C pz 68 -5.687849 3 C s 131 5.263653 5 N px 130 4.557007 5 N s Vector 260 Occ=0.000000D+00 E= 1.299314D+00 MO Center= 2.7D-01, 3.0D-01, 6.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 11.246974 16 N s 159 10.497612 6 O s 450 -9.745062 18 O s 188 -7.418263 7 O s 131 -7.115616 5 N px 75 -6.397704 3 C pz 394 -6.141991 16 N py 247 -5.485198 9 C px 281 -5.482528 11 C s 249 5.355713 9 C pz Vector 261 Occ=0.000000D+00 E= 1.312974D+00 MO Center= -4.2D-01, -2.8D-01, 7.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 -11.390185 11 C s 72 10.732271 3 C s 130 -9.652655 5 N s 101 8.360413 4 C s 10 -6.308250 1 C s 281 6.296478 11 C s 246 -6.153387 9 C s 330 -5.930885 14 C s 188 5.301235 7 O s 335 4.943470 14 C px Vector 262 Occ=0.000000D+00 E= 1.314524D+00 MO Center= -4.1D-01, -2.3D-01, 1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.847036 3 C s 242 -9.743568 9 C s 213 7.507816 8 C s 188 6.563286 7 O s 159 -5.835243 6 O s 417 5.370655 17 O s 72 -4.898788 3 C s 184 -4.749033 7 O s 281 4.725074 11 C s 155 4.600002 6 O s Vector 263 Occ=0.000000D+00 E= 1.325433D+00 MO Center= -1.4D-01, 1.3D-02, -5.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 8.256778 11 C s 72 -6.294246 3 C s 330 -5.993383 14 C s 101 -5.817617 4 C s 246 5.548927 9 C s 159 5.359024 6 O s 68 4.993139 3 C s 243 4.037250 9 C px 242 -4.009759 9 C s 281 4.029742 11 C s Vector 264 Occ=0.000000D+00 E= 1.334075D+00 MO Center= -3.4D-01, 6.8D-02, 5.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.690069 7 O s 330 -12.637107 14 C s 131 11.524875 5 N px 130 -9.887336 5 N s 159 -7.535593 6 O s 97 6.870074 4 C s 184 -6.478607 7 O s 71 -5.666287 3 C pz 75 4.405804 3 C pz 102 -4.371720 4 C px Vector 265 Occ=0.000000D+00 E= 1.347991D+00 MO Center= -7.0D-01, -5.5D-01, -3.2D-03, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.327087 3 C s 247 -8.505201 9 C px 392 8.045125 16 N s 188 7.573910 7 O s 131 6.835442 5 N px 450 -6.594640 18 O s 330 -6.274950 14 C s 72 -5.804947 3 C s 285 5.471198 11 C s 74 4.948002 3 C py Vector 266 Occ=0.000000D+00 E= 1.349847D+00 MO Center= -1.6D-01, -2.9D-01, 7.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 9.441764 5 N s 159 -7.470737 6 O s 155 6.072469 6 O s 446 5.020345 18 O s 450 -4.707422 18 O s 97 -4.333594 4 C s 247 -3.995166 9 C px 421 3.973899 17 O s 333 3.886557 14 C pz 126 -3.753818 5 N s Vector 267 Occ=0.000000D+00 E= 1.366802D+00 MO Center= 1.1D-01, -9.2D-02, -2.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 12.403518 11 C s 101 -8.317748 4 C s 246 8.342129 9 C s 281 8.018394 11 C s 213 7.519544 8 C s 131 6.287893 5 N px 72 -6.067583 3 C s 102 -6.053356 4 C px 75 5.710239 3 C pz 159 -5.266395 6 O s Vector 268 Occ=0.000000D+00 E= 1.373099D+00 MO Center= -4.9D-01, -3.6D-01, -3.7D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 11.165557 5 N s 97 -8.409861 4 C s 281 -8.405687 11 C s 242 5.943838 9 C s 39 -5.774638 2 O s 159 -5.411504 6 O s 10 -5.339274 1 C s 330 5.147900 14 C s 100 -4.474653 4 C pz 243 -4.193127 9 C px Vector 269 Occ=0.000000D+00 E= 1.378461D+00 MO Center= -2.2D-01, -3.7D-02, -4.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -5.226867 3 C s 10 5.144790 1 C s 130 -4.944796 5 N s 281 -4.183427 11 C s 159 4.062939 6 O s 43 -3.623275 2 O s 242 3.377051 9 C s 213 3.200969 8 C s 475 3.095836 19 O s 98 -3.064148 4 C px Vector 270 Occ=0.000000D+00 E= 1.384919D+00 MO Center= -6.5D-01, -3.7D-01, 2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 9.835070 5 N s 213 8.898607 8 C s 72 -6.441948 3 C s 188 -6.384741 7 O s 281 -5.996867 11 C s 101 -5.369300 4 C s 97 -5.296716 4 C s 285 4.391314 11 C s 104 -3.840091 4 C pz 14 3.775126 1 C s Vector 271 Occ=0.000000D+00 E= 1.395863D+00 MO Center= -3.7D-01, -4.7D-01, -2.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 -12.819874 11 C s 97 12.577915 4 C s 246 -8.382882 9 C s 72 8.274630 3 C s 101 7.626486 4 C s 75 -7.516195 3 C pz 450 -6.767773 18 O s 242 6.702487 9 C s 286 5.919234 11 C px 394 -5.872470 16 N py Vector 272 Occ=0.000000D+00 E= 1.405972D+00 MO Center= -3.9D-01, -1.4D-01, 3.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.098944 4 C s 68 -6.436853 3 C s 98 6.405090 4 C px 213 -6.165328 8 C s 242 -6.138054 9 C s 188 5.525399 7 O s 130 -5.393608 5 N s 214 5.376172 8 C px 155 4.197157 6 O s 281 -4.187978 11 C s Vector 273 Occ=0.000000D+00 E= 1.416670D+00 MO Center= -1.0D-01, 2.7D-05, -2.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 12.844784 14 C s 281 -10.399858 11 C s 97 -9.621912 4 C s 242 6.144463 9 C s 213 5.209833 8 C s 100 5.144826 4 C pz 68 4.849370 3 C s 392 4.251267 16 N s 326 -3.972507 14 C s 214 -3.799697 8 C px Vector 274 Occ=0.000000D+00 E= 1.426644D+00 MO Center= -5.1D-01, -5.0D-01, -2.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 11.093292 8 C s 285 7.183851 11 C s 249 6.335398 9 C pz 101 -5.734474 4 C s 281 -5.272970 11 C s 102 -4.627177 4 C px 246 4.493256 9 C s 75 4.181173 3 C pz 363 4.132387 15 O s 126 4.036700 5 N s Vector 275 Occ=0.000000D+00 E= 1.429128D+00 MO Center= -9.3D-01, -6.5D-01, 2.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.843821 3 C s 97 -11.883678 4 C s 330 -9.726563 14 C s 130 8.902972 5 N s 213 7.883657 8 C s 104 -4.166175 4 C pz 281 4.113755 11 C s 10 3.877344 1 C s 71 -3.359660 3 C pz 93 3.291101 4 C s Vector 276 Occ=0.000000D+00 E= 1.435664D+00 MO Center= 2.6D-01, -1.7D-01, -2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 16.578673 8 C s 242 -15.822645 9 C s 97 -9.860569 4 C s 248 6.532522 9 C py 392 -5.413251 16 N s 98 -5.302785 4 C px 417 5.085356 17 O s 446 -3.986408 18 O s 264 3.864226 10 H s 450 3.700654 18 O s Vector 277 Occ=0.000000D+00 E= 1.442107D+00 MO Center= -3.7D-01, -6.7D-02, -4.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 13.490799 8 C s 97 -11.900696 4 C s 330 9.188176 14 C s 68 -7.234711 3 C s 130 6.090148 5 N s 333 4.624423 14 C pz 102 3.956280 4 C px 71 3.842368 3 C pz 282 3.529853 11 C px 75 -3.466716 3 C pz Vector 278 Occ=0.000000D+00 E= 1.453935D+00 MO Center= -7.0D-01, -1.1D+00, 5.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 14.470243 3 C s 97 -8.892615 4 C s 100 7.625709 4 C pz 213 -6.474509 8 C s 130 5.102797 5 N s 127 -4.989493 5 N px 285 -4.985925 11 C s 98 4.890783 4 C px 69 4.767386 3 C px 155 3.933654 6 O s Vector 279 Occ=0.000000D+00 E= 1.466463D+00 MO Center= -2.4D-01, -1.4D-01, 2.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 10.859945 8 C s 242 -8.254276 9 C s 97 -7.662798 4 C s 98 -6.357814 4 C px 75 5.501046 3 C pz 188 -4.979591 7 O s 392 4.729875 16 N s 184 4.605644 7 O s 285 4.500972 11 C s 246 4.444899 9 C s Vector 280 Occ=0.000000D+00 E= 1.474374D+00 MO Center= -2.9D-01, -1.5D-02, 3.0D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.808879 4 C s 213 -7.056019 8 C s 93 -4.212416 4 C s 14 4.156929 1 C s 248 -3.509890 9 C py 100 -3.439902 4 C pz 68 -3.198054 3 C s 219 -3.078375 8 C py 10 3.025756 1 C s 111 -3.016425 4 C dxx Vector 281 Occ=0.000000D+00 E= 1.476878D+00 MO Center= 1.8D-01, -4.5D-01, -1.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 11.566281 9 C s 97 -6.261096 4 C s 72 4.775762 3 C s 247 4.513229 9 C px 14 -4.204230 1 C s 130 -4.099700 5 N s 100 4.024751 4 C pz 392 -3.749701 16 N s 126 -3.662097 5 N s 248 -3.394180 9 C py Vector 282 Occ=0.000000D+00 E= 1.482554D+00 MO Center= -9.6D-01, -7.7D-01, -7.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.482078 3 C s 330 -10.324885 14 C s 281 9.444545 11 C s 213 -8.972318 8 C s 242 7.735028 9 C s 285 6.664730 11 C s 101 -6.438570 4 C s 98 5.056088 4 C px 72 -4.975573 3 C s 331 -4.528260 14 C px Vector 283 Occ=0.000000D+00 E= 1.489703D+00 MO Center= -1.1D-01, -2.0D-01, -4.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.751963 3 C s 97 -9.217431 4 C s 242 -5.926107 9 C s 10 5.590505 1 C s 159 -5.133969 6 O s 249 -4.871528 9 C pz 330 4.860040 14 C s 285 -4.560283 11 C s 101 4.394101 4 C s 213 4.308845 8 C s Vector 284 Occ=0.000000D+00 E= 1.497267D+00 MO Center= -3.0D-01, -1.8D-01, -2.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 12.204008 11 C s 213 11.860826 8 C s 101 -7.892276 4 C s 246 7.862382 9 C s 330 -7.180675 14 C s 10 7.134551 1 C s 68 -6.069102 3 C s 72 -5.592453 3 C s 220 5.495521 8 C pz 479 -5.025240 19 O s Vector 285 Occ=0.000000D+00 E= 1.510235D+00 MO Center= -4.3D-01, 1.2D-01, -1.1D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.577775 3 C s 97 -11.618086 4 C s 281 5.102241 11 C s 43 -4.812558 2 O s 75 4.759918 3 C pz 450 4.588849 18 O s 10 4.116496 1 C s 104 -3.959848 4 C pz 71 3.750572 3 C pz 159 -3.757051 6 O s Vector 286 Occ=0.000000D+00 E= 1.522718D+00 MO Center= 4.2D-01, -3.0D-02, -2.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 17.004560 14 C s 281 -14.468896 11 C s 242 14.328301 9 C s 68 -13.925729 3 C s 213 9.496125 8 C s 285 -9.205293 11 C s 101 6.780997 4 C s 97 6.623557 4 C s 100 -5.963042 4 C pz 72 5.440253 3 C s Vector 287 Occ=0.000000D+00 E= 1.534916D+00 MO Center= 2.6D-01, -1.0D-01, -3.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.514362 3 C s 330 -9.509063 14 C s 10 -9.046994 1 C s 285 8.609101 11 C s 242 -7.414372 9 C s 246 6.039014 9 C s 388 5.445972 16 N s 281 5.402499 11 C s 97 -5.297090 4 C s 244 -4.857866 9 C py Vector 288 Occ=0.000000D+00 E= 1.539709D+00 MO Center= -1.1D+00, -1.0D+00, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 20.773038 1 C s 285 11.530353 11 C s 68 11.051213 3 C s 330 -10.243414 14 C s 246 7.262739 9 C s 101 -6.918089 4 C s 213 -6.950276 8 C s 6 -6.625597 1 C s 43 -6.363585 2 O s 72 -5.330428 3 C s Vector 289 Occ=0.000000D+00 E= 1.551074D+00 MO Center= 5.0D-01, 3.0D-01, -7.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.635015 3 C s 285 -11.800927 11 C s 281 -9.129207 11 C s 246 -8.439668 9 C s 101 6.777454 4 C s 72 5.394699 3 C s 303 5.193713 12 H s 216 -4.258055 8 C pz 330 -3.968310 14 C s 64 -3.757184 3 C s Vector 290 Occ=0.000000D+00 E= 1.557845D+00 MO Center= -3.2D-01, -2.8D-01, -1.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.792076 1 C s 97 -9.026662 4 C s 388 6.490775 16 N s 213 6.174783 8 C s 285 -5.793273 11 C s 286 5.399871 11 C px 71 5.352207 3 C pz 336 5.262290 14 C py 72 5.076040 3 C s 43 -4.906948 2 O s Vector 291 Occ=0.000000D+00 E= 1.576970D+00 MO Center= 4.5D-01, -5.0D-02, -5.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 11.551382 9 C s 281 -8.506708 11 C s 285 -7.177255 11 C s 10 6.867285 1 C s 388 -6.640588 16 N s 246 -4.944271 9 C s 303 4.386461 12 H s 330 4.355493 14 C s 392 4.214893 16 N s 104 -3.777466 4 C pz Vector 292 Occ=0.000000D+00 E= 1.583750D+00 MO Center= -6.8D-02, -2.6D-01, -7.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 8.640850 8 C s 281 -8.612312 11 C s 97 -7.539384 4 C s 242 4.496128 9 C s 537 4.176541 24 H s 336 4.032184 14 C py 69 3.600612 3 C px 330 -3.396660 14 C s 104 3.330244 4 C pz 392 3.263771 16 N s Vector 293 Occ=0.000000D+00 E= 1.584700D+00 MO Center= 1.4D-02, -1.2D-01, -9.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 11.117363 8 C s 285 -7.362497 11 C s 10 6.041485 1 C s 101 5.773023 4 C s 68 -5.554894 3 C s 246 -5.240280 9 C s 72 4.918910 3 C s 75 -4.830212 3 C pz 330 -4.434080 14 C s 286 4.257776 11 C px Vector 294 Occ=0.000000D+00 E= 1.592659D+00 MO Center= -3.9D-01, -2.8D-01, 6.0D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 12.545245 14 C s 68 -10.940044 3 C s 281 -9.560566 11 C s 98 -7.899758 4 C px 214 -7.319432 8 C px 100 -7.080926 4 C pz 69 -6.756025 3 C px 75 -5.669951 3 C pz 213 5.674105 8 C s 70 -5.032778 3 C py Vector 295 Occ=0.000000D+00 E= 1.603927D+00 MO Center= -9.5D-01, -1.1D+00, 5.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 10.877628 9 C s 285 -8.328290 11 C s 330 -6.881426 14 C s 101 5.290459 4 C s 246 -4.964366 9 C s 68 4.260659 3 C s 72 4.131630 3 C s 238 -4.082528 9 C s 6 4.017393 1 C s 14 3.961642 1 C s Vector 296 Occ=0.000000D+00 E= 1.615035D+00 MO Center= -4.1D-02, -1.9D-01, -3.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.676952 11 C s 213 6.092961 8 C s 100 -5.775635 4 C pz 101 5.582989 4 C s 126 5.332184 5 N s 248 -5.223201 9 C py 285 -5.117243 11 C s 72 4.762603 3 C s 97 4.562225 4 C s 68 -4.524662 3 C s Vector 297 Occ=0.000000D+00 E= 1.622857D+00 MO Center= 4.0D-02, 2.3D-01, -5.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -8.864456 8 C s 10 8.570370 1 C s 330 6.834004 14 C s 242 6.055237 9 C s 68 -5.673475 3 C s 101 -4.811527 4 C s 130 4.013650 5 N s 6 -3.951210 1 C s 43 -3.878821 2 O s 527 3.761094 23 H s Vector 298 Occ=0.000000D+00 E= 1.633585D+00 MO Center= -6.0D-01, -1.6D-01, -3.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 -8.728755 11 C s 242 8.456912 9 C s 330 -7.837761 14 C s 281 6.097459 11 C s 101 5.951660 4 C s 213 -5.918567 8 C s 246 -5.764580 9 C s 97 4.882614 4 C s 39 -4.810537 2 O s 71 -4.790523 3 C pz Vector 299 Occ=0.000000D+00 E= 1.639850D+00 MO Center= -7.2D-02, -1.3D-02, -2.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.784368 4 C s 330 9.305459 14 C s 285 7.523863 11 C s 68 -7.371126 3 C s 213 -6.232773 8 C s 247 -5.161790 9 C px 10 -5.025478 1 C s 126 -5.038908 5 N s 101 -4.767728 4 C s 246 4.565364 9 C s Vector 300 Occ=0.000000D+00 E= 1.655441D+00 MO Center= 2.6D-02, -8.1D-02, -5.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 15.071251 9 C s 330 -7.803867 14 C s 285 6.528393 11 C s 238 -5.771311 9 C s 10 5.224082 1 C s 68 5.092114 3 C s 213 -4.745121 8 C s 246 4.547558 9 C s 261 -4.551664 9 C dzz 259 -4.273129 9 C dyy Vector 301 Occ=0.000000D+00 E= 1.676441D+00 MO Center= -3.6D-02, -2.2D-01, 1.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 22.550446 8 C s 97 -14.558531 4 C s 242 -13.844278 9 C s 68 11.877116 3 C s 281 9.348729 11 C s 209 -6.042734 8 C s 100 5.844114 4 C pz 243 5.694044 9 C px 238 4.886211 9 C s 215 -4.851551 8 C py Vector 302 Occ=0.000000D+00 E= 1.688091D+00 MO Center= 2.0D-01, -2.7D-02, -7.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 7.227758 16 N s 285 6.460491 11 C s 242 -6.137229 9 C s 97 -5.978623 4 C s 392 -4.628332 16 N s 336 4.456877 14 C py 213 4.008843 8 C s 68 3.916764 3 C s 246 3.905571 9 C s 479 3.682251 19 O s Vector 303 Occ=0.000000D+00 E= 1.702001D+00 MO Center= -1.5D-01, 8.0D-02, -9.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 14.912531 11 C s 330 -10.676775 14 C s 101 -8.913022 4 C s 97 -8.610641 4 C s 246 8.631787 9 C s 68 8.365130 3 C s 72 -6.598022 3 C s 213 5.823515 8 C s 249 4.640051 9 C pz 102 -4.382307 4 C px Vector 304 Occ=0.000000D+00 E= 1.710352D+00 MO Center= 1.3D-02, 3.8D-02, -6.7D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 20.310650 14 C s 281 -18.109934 11 C s 68 -12.483938 3 C s 213 9.107263 8 C s 326 -6.408023 14 C s 10 -5.981143 1 C s 388 5.657652 16 N s 277 5.625511 11 C s 347 -4.402030 14 C dyy 298 4.170445 11 C dyy Vector 305 Occ=0.000000D+00 E= 1.721366D+00 MO Center= 5.7D-01, 1.4D-01, -2.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 23.632307 8 C s 242 -15.877225 9 C s 97 -11.856748 4 C s 330 -9.575072 14 C s 281 8.850880 11 C s 209 -6.258907 8 C s 98 -5.998599 4 C px 68 5.265078 3 C s 230 -5.162216 8 C dyy 130 4.607128 5 N s Vector 306 Occ=0.000000D+00 E= 1.744292D+00 MO Center= -5.6D-01, -5.1D-01, 3.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.401280 1 C s 242 -6.424405 9 C s 213 5.956625 8 C s 285 -4.755615 11 C s 71 4.562454 3 C pz 130 -4.485407 5 N s 6 -3.733646 1 C s 101 3.385644 4 C s 72 3.358910 3 C s 100 3.266737 4 C pz Vector 307 Occ=0.000000D+00 E= 1.758365D+00 MO Center= 2.3D-01, -2.4D-02, -8.7D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -9.049440 11 C s 97 8.719459 4 C s 285 7.846880 11 C s 213 -4.984183 8 C s 330 4.754054 14 C s 101 -4.594440 4 C s 242 4.401482 9 C s 72 -3.982556 3 C s 246 3.898398 9 C s 75 3.860609 3 C pz Vector 308 Occ=0.000000D+00 E= 1.761557D+00 MO Center= 3.3D-02, 2.4D-01, 1.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 12.232535 9 C s 330 -12.148448 14 C s 213 -7.263750 8 C s 97 6.730387 4 C s 10 -5.421885 1 C s 130 -5.242272 5 N s 71 -5.016898 3 C pz 475 4.256978 19 O s 215 4.090013 8 C py 214 -3.752952 8 C px Vector 309 Occ=0.000000D+00 E= 1.769913D+00 MO Center= 4.5D-01, 2.4D-01, -6.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.599675 11 C s 213 -6.877134 8 C s 97 4.171066 4 C s 330 -4.136886 14 C s 10 -3.740526 1 C s 277 -3.361478 11 C s 214 3.293212 8 C px 285 -3.119854 11 C s 72 2.992230 3 C s 242 2.926982 9 C s Vector 310 Occ=0.000000D+00 E= 1.781750D+00 MO Center= -5.9D-02, -8.1D-02, -7.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 21.015424 14 C s 213 14.185383 8 C s 242 -8.630241 9 C s 68 -6.887455 3 C s 326 -5.946687 14 C s 97 -5.530927 4 C s 130 5.042502 5 N s 281 -4.906766 11 C s 344 -4.627078 14 C dxx 209 -4.581748 8 C s Vector 311 Occ=0.000000D+00 E= 1.799186D+00 MO Center= 1.3D+00, 5.4D-01, -1.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 11.891887 9 C s 330 7.107799 14 C s 281 -6.056630 11 C s 213 -5.743811 8 C s 216 5.055911 8 C pz 97 3.969576 4 C s 389 3.910745 16 N px 388 -3.650514 16 N s 214 -3.208414 8 C px 243 3.151530 9 C px Vector 312 Occ=0.000000D+00 E= 1.803192D+00 MO Center= -2.5D-01, 1.7D-01, 1.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 18.275366 8 C s 330 18.173325 14 C s 281 -9.897277 11 C s 388 -6.642362 16 N s 10 5.341480 1 C s 130 -5.003263 5 N s 129 4.632193 5 N pz 479 -4.465055 19 O s 326 -4.265118 14 C s 101 4.210182 4 C s Vector 313 Occ=0.000000D+00 E= 1.805730D+00 MO Center= 6.6D-01, 2.4D-01, -7.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 17.863967 9 C s 281 -16.469811 11 C s 330 15.845917 14 C s 68 -12.988805 3 C s 213 -12.083934 8 C s 97 8.453436 4 C s 388 -5.877854 16 N s 100 -5.712647 4 C pz 10 5.226892 1 C s 69 -4.799067 3 C px Vector 314 Occ=0.000000D+00 E= 1.845454D+00 MO Center= -5.5D-01, -5.6D-02, 2.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.438952 11 C s 10 -5.397824 1 C s 39 4.447120 2 O s 69 4.384788 3 C px 388 -4.301245 16 N s 246 3.841501 9 C s 330 -3.494767 14 C s 97 -3.365847 4 C s 475 -3.245511 19 O s 333 -2.918657 14 C pz Vector 315 Occ=0.000000D+00 E= 1.849656D+00 MO Center= 3.3D-01, -8.6D-02, -1.9D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 16.092509 3 C s 281 14.658115 11 C s 97 -14.297796 4 C s 242 -11.364755 9 C s 330 -8.183780 14 C s 100 8.111524 4 C pz 10 5.965719 1 C s 277 -5.911817 11 C s 388 5.721870 16 N s 243 -5.561770 9 C px Vector 316 Occ=0.000000D+00 E= 1.851981D+00 MO Center= 1.0D+00, 3.9D-01, 5.3D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 -5.970623 16 N s 388 5.876771 16 N s 242 3.525417 9 C s 213 -3.380909 8 C s 390 -3.247186 16 N py 446 -2.883753 18 O s 243 -2.485282 9 C px 126 -2.364266 5 N s 238 -2.061902 9 C s 184 -1.939737 7 O s Vector 317 Occ=0.000000D+00 E= 1.870009D+00 MO Center= -5.4D-01, 4.3D-02, 4.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 -8.411472 16 N s 330 8.314152 14 C s 242 8.117038 9 C s 281 -6.910126 11 C s 98 6.794375 4 C px 126 6.459976 5 N s 285 5.475358 11 C s 246 4.388365 9 C s 392 4.284418 16 N s 68 -4.221815 3 C s Vector 318 Occ=0.000000D+00 E= 1.899245D+00 MO Center= 8.7D-01, 3.9D-01, -3.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -10.658541 8 C s 126 10.084634 5 N s 100 -5.490414 4 C pz 68 -3.529302 3 C s 216 3.423396 8 C pz 98 3.351259 4 C px 281 3.209321 11 C s 209 3.078992 8 C s 129 -2.914444 5 N pz 390 2.715005 16 N py Vector 319 Occ=0.000000D+00 E= 1.909156D+00 MO Center= -2.6D-01, 1.2D-01, 6.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 15.904143 11 C s 330 -14.937977 14 C s 388 10.043318 16 N s 68 7.951761 3 C s 100 7.831059 4 C pz 392 -6.373017 16 N s 243 -6.234780 9 C px 213 -5.248603 8 C s 130 -4.803089 5 N s 129 4.739091 5 N pz Vector 320 Occ=0.000000D+00 E= 1.938641D+00 MO Center= -3.1D-01, 3.7D-01, 1.7D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 7.708110 8 C s 126 7.467427 5 N s 242 -7.015488 9 C s 68 -5.761336 3 C s 100 -5.309910 4 C pz 127 4.169199 5 N px 97 -3.571008 4 C s 388 -3.302060 16 N s 238 2.975412 9 C s 246 2.880241 9 C s Vector 321 Occ=0.000000D+00 E= 1.965475D+00 MO Center= -8.3D-01, 1.1D-02, -6.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.034722 11 C s 242 -6.127279 9 C s 330 -6.005900 14 C s 68 5.138935 3 C s 243 5.049876 9 C px 10 4.185327 1 C s 388 -4.059193 16 N s 332 -3.712013 14 C py 97 -3.606558 4 C s 98 3.194699 4 C px Vector 322 Occ=0.000000D+00 E= 2.000202D+00 MO Center= 3.2D-02, 1.1D-01, 2.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.512837 5 N s 281 -9.240815 11 C s 330 9.246196 14 C s 130 -6.930343 5 N s 68 -6.377567 3 C s 242 6.160279 9 C s 100 -5.174291 4 C pz 72 4.412889 3 C s 69 -3.830034 3 C px 101 3.375723 4 C s Vector 323 Occ=0.000000D+00 E= 2.016795D+00 MO Center= 1.1D+00, 4.3D-01, -2.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 16.924238 9 C s 213 -10.077696 8 C s 281 -7.679455 11 C s 392 -7.112098 16 N s 238 -4.775355 9 C s 417 -4.404001 17 O s 97 4.274249 4 C s 285 4.052408 11 C s 100 -3.948940 4 C pz 68 -3.720744 3 C s Vector 324 Occ=0.000000D+00 E= 2.035448D+00 MO Center= -5.8D-01, 4.1D-02, -4.1D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 7.204725 4 C pz 68 7.074102 3 C s 213 -6.327692 8 C s 69 4.415718 3 C px 388 4.334217 16 N s 281 3.999525 11 C s 71 3.899749 3 C pz 98 3.553349 4 C px 130 -3.351091 5 N s 97 -3.274581 4 C s Vector 325 Occ=0.000000D+00 E= 2.047768D+00 MO Center= 4.0D-01, 1.2D-01, 4.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 16.611783 9 C s 281 -8.233562 11 C s 213 -7.933485 8 C s 97 7.482198 4 C s 100 -6.205957 4 C pz 68 -5.561969 3 C s 244 5.241586 9 C py 126 4.631787 5 N s 238 -4.290000 9 C s 259 -3.471841 9 C dyy Vector 326 Occ=0.000000D+00 E= 2.058338D+00 MO Center= -3.9D-02, 2.8D-01, 7.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.215334 5 N s 388 -9.220553 16 N s 100 -7.528616 4 C pz 330 6.600455 14 C s 242 5.234429 9 C s 213 5.023535 8 C s 68 -4.954291 3 C s 97 -4.855842 4 C s 129 -4.508049 5 N pz 243 4.052756 9 C px Vector 327 Occ=0.000000D+00 E= 2.080492D+00 MO Center= -9.2D-01, -3.4D-01, 5.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 9.318046 9 C s 126 -7.151563 5 N s 97 5.155527 4 C s 243 -4.588890 9 C px 388 3.571795 16 N s 39 -3.452487 2 O s 238 -3.013577 9 C s 281 -2.996427 11 C s 213 -2.903347 8 C s 130 2.743310 5 N s Vector 328 Occ=0.000000D+00 E= 2.115618D+00 MO Center= 3.0D-01, -1.6D-01, -7.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.058941 3 C s 330 -5.745807 14 C s 281 5.325992 11 C s 97 -3.759717 4 C s 242 -3.749733 9 C s 87 -2.501754 3 C dzz 100 2.341215 4 C pz 216 -2.317186 8 C pz 64 -2.263837 3 C s 39 2.237031 2 O s Vector 329 Occ=0.000000D+00 E= 2.126720D+00 MO Center= -6.6D-01, -4.0D-01, -1.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 -13.976532 14 C s 281 13.780633 11 C s 126 -10.218317 5 N s 68 9.833676 3 C s 242 -8.616625 9 C s 100 5.021941 4 C pz 284 4.215348 11 C pz 333 -4.121223 14 C pz 277 -4.097937 11 C s 71 -3.726615 3 C pz Vector 330 Occ=0.000000D+00 E= 2.156242D+00 MO Center= -7.4D-01, 2.2D-01, -2.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 11.515138 8 C s 242 -7.388744 9 C s 98 -6.638717 4 C px 281 5.795097 11 C s 126 -4.180269 5 N s 285 -3.256234 11 C s 71 -3.101434 3 C pz 101 2.712508 4 C s 214 -2.668571 8 C px 129 2.489064 5 N pz Vector 331 Occ=0.000000D+00 E= 2.165917D+00 MO Center= -6.1D-01, -1.4D-01, -2.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.159485 5 N s 242 -7.351137 9 C s 330 -5.510299 14 C s 285 -5.177910 11 C s 281 4.656384 11 C s 100 -4.112776 4 C pz 68 2.978634 3 C s 101 2.993424 4 C s 129 -2.723442 5 N pz 246 -2.643069 9 C s Vector 332 Occ=0.000000D+00 E= 2.183126D+00 MO Center= -1.1D+00, 5.2D-02, -6.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 11.383741 14 C s 281 -7.779590 11 C s 359 -7.037406 15 O s 68 -6.352071 3 C s 242 5.718705 9 C s 97 3.857200 4 C s 332 3.440437 14 C py 70 -3.405011 3 C py 69 -3.284205 3 C px 102 -3.194274 4 C px Vector 333 Occ=0.000000D+00 E= 2.213612D+00 MO Center= 4.7D-01, -6.1D-03, 3.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -6.620018 8 C s 242 6.624899 9 C s 126 6.523967 5 N s 100 -5.568265 4 C pz 39 3.455847 2 O s 97 3.240919 4 C s 330 -3.209976 14 C s 10 -2.626547 1 C s 14 -2.580629 1 C s 215 2.346535 8 C py Vector 334 Occ=0.000000D+00 E= 2.228598D+00 MO Center= -1.2D-01, 1.1D-01, -4.6D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 12.226517 14 C s 242 10.629229 9 C s 281 -9.607452 11 C s 68 -8.616096 3 C s 388 -5.970857 16 N s 213 -4.969443 8 C s 126 4.666964 5 N s 100 -4.631707 4 C pz 39 -3.893117 2 O s 69 -3.838804 3 C px Vector 335 Occ=0.000000D+00 E= 2.265242D+00 MO Center= 3.2D-01, 1.8D-01, 3.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.719457 11 C s 330 -8.709729 14 C s 213 -6.155648 8 C s 388 4.199568 16 N s 475 -3.516282 19 O s 277 -2.875136 11 C s 71 -2.689875 3 C pz 126 2.550852 5 N s 242 -2.437517 9 C s 326 2.392962 14 C s Vector 336 Occ=0.000000D+00 E= 2.289221D+00 MO Center= 1.1D+00, 4.7D-01, -3.4D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.773810 5 N s 242 8.393884 9 C s 213 -7.632519 8 C s 330 5.720467 14 C s 68 -5.461320 3 C s 100 -4.197105 4 C pz 69 -3.477484 3 C px 97 2.986474 4 C s 359 -2.546581 15 O s 216 2.517082 8 C pz Vector 337 Occ=0.000000D+00 E= 2.304089D+00 MO Center= 1.2D+00, 3.1D-01, -6.1D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 13.107001 8 C s 388 8.559561 16 N s 97 -7.577533 4 C s 242 -7.274198 9 C s 126 3.549257 5 N s 405 -3.483137 16 N dyy 214 -3.441981 8 C px 384 -2.826749 16 N s 209 -2.809579 8 C s 392 -2.782221 16 N s Vector 338 Occ=0.000000D+00 E= 2.324781D+00 MO Center= 8.9D-01, 2.9D-01, 2.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 7.798484 16 N s 242 -5.750967 9 C s 126 -4.853371 5 N s 285 4.687414 11 C s 68 -4.572332 3 C s 101 -4.252191 4 C s 72 -3.474501 3 C s 479 3.270900 19 O s 475 3.243192 19 O s 213 -2.822266 8 C s Vector 339 Occ=0.000000D+00 E= 2.343885D+00 MO Center= -1.1D-01, 1.8D-02, 2.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 5.959975 14 C s 126 -5.250625 5 N s 475 -4.901481 19 O s 72 -4.806516 3 C s 388 -4.528146 16 N s 39 -3.969208 2 O s 285 3.423031 11 C s 101 -3.371800 4 C s 242 2.984302 9 C s 246 2.645063 9 C s Vector 340 Occ=0.000000D+00 E= 2.363362D+00 MO Center= -3.6D-01, 2.0D-02, -2.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.362565 9 C s 359 5.037428 15 O s 285 -4.003431 11 C s 39 2.972736 2 O s 244 2.977752 9 C py 388 -2.816968 16 N s 281 -2.780717 11 C s 346 -2.683344 14 C dxz 475 2.555719 19 O s 331 2.324462 14 C px Vector 341 Occ=0.000000D+00 E= 2.402101D+00 MO Center= -8.6D-01, 2.1D-01, -1.3D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.935838 11 C s 330 -11.995940 14 C s 242 -7.173669 9 C s 475 -6.950100 19 O s 546 6.016251 25 H s 68 5.328727 3 C s 277 -4.571536 11 C s 332 -3.837808 14 C py 359 -3.433934 15 O s 97 -3.296062 4 C s Vector 342 Occ=0.000000D+00 E= 2.420139D+00 MO Center= 1.5D-01, 1.1D-02, 1.1D+00, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.849617 5 N s 330 4.973384 14 C s 475 -4.887337 19 O s 130 -3.785806 5 N s 556 3.128943 26 H s 392 -3.037182 16 N s 285 3.014697 11 C s 155 -2.967656 6 O s 281 -2.790288 11 C s 184 -2.745928 7 O s Vector 343 Occ=0.000000D+00 E= 2.447516D+00 MO Center= -2.6D-01, -2.2D-01, 5.0D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 8.205464 8 C s 242 -7.141555 9 C s 330 6.402144 14 C s 475 -5.919569 19 O s 281 -5.309060 11 C s 97 -4.284924 4 C s 285 3.575069 11 C s 359 3.592680 15 O s 238 2.983467 9 C s 556 2.810011 26 H s Vector 344 Occ=0.000000D+00 E= 2.464829D+00 MO Center= -1.7D-01, -1.3D-01, 8.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.228664 2 O s 330 -3.954870 14 C s 69 3.487032 3 C px 479 -3.494318 19 O s 97 -3.376234 4 C s 155 -3.215358 6 O s 557 3.215203 26 H s 70 3.147447 3 C py 556 -2.831823 26 H s 213 -2.644172 8 C s Vector 345 Occ=0.000000D+00 E= 2.485649D+00 MO Center= -1.1D+00, -3.1D-01, 6.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.905947 11 C s 155 5.222738 6 O s 213 -3.443339 8 C s 127 -3.295766 5 N px 68 3.199395 3 C s 331 -3.039724 14 C px 359 -3.045027 15 O s 98 2.653194 4 C px 84 2.526056 3 C dxz 71 2.429169 3 C pz Vector 346 Occ=0.000000D+00 E= 2.507879D+00 MO Center= 1.4D-01, 2.0D-02, 2.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 8.319515 14 C s 39 -4.180503 2 O s 126 4.077077 5 N s 556 -4.062127 26 H s 479 -4.038681 19 O s 102 3.817789 4 C px 101 3.528274 4 C s 285 -3.383069 11 C s 242 -3.158550 9 C s 557 3.162070 26 H s Vector 347 Occ=0.000000D+00 E= 2.519873D+00 MO Center= 7.3D-01, 3.5D-01, 6.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 6.960348 9 C s 97 5.200394 4 C s 392 -5.019191 16 N s 127 4.612203 5 N px 155 -4.572071 6 O s 417 -4.573518 17 O s 68 -4.140105 3 C s 285 3.635798 11 C s 446 -3.398373 18 O s 213 -3.320179 8 C s Vector 348 Occ=0.000000D+00 E= 2.545441D+00 MO Center= 1.6D+00, 1.2D-01, -1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 9.220399 9 C s 446 -7.065252 18 O s 281 -5.432127 11 C s 389 5.023129 16 N px 330 4.595131 14 C s 98 4.161835 4 C px 127 -3.963342 5 N px 213 -3.733413 8 C s 392 -3.448717 16 N s 184 -3.327268 7 O s Vector 349 Occ=0.000000D+00 E= 2.563703D+00 MO Center= 1.6D+00, 6.6D-01, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 -7.398567 17 O s 390 6.992652 16 N py 446 6.040642 18 O s 285 5.372348 11 C s 184 -5.166134 7 O s 246 4.103834 9 C s 127 -3.854758 5 N px 419 3.725870 17 O py 130 -3.459997 5 N s 421 -3.354387 17 O s Vector 350 Occ=0.000000D+00 E= 2.585704D+00 MO Center= -7.0D-01, 3.5D-01, 1.5D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 7.416872 5 N s 184 6.767384 7 O s 213 -6.150158 8 C s 330 5.703417 14 C s 100 -5.587155 4 C pz 242 5.447581 9 C s 68 -4.685724 3 C s 129 -4.247073 5 N pz 97 4.151351 4 C s 281 -4.132532 11 C s Vector 351 Occ=0.000000D+00 E= 2.627298D+00 MO Center= 2.7D+00, 8.4D-01, -1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 11.929430 9 C s 392 8.024479 16 N s 421 -5.022206 17 O s 101 -4.786160 4 C s 213 -4.239354 8 C s 72 -3.990828 3 C s 285 3.892765 11 C s 388 -3.596585 16 N s 238 -3.543180 9 C s 246 3.434773 9 C s Vector 352 Occ=0.000000D+00 E= 2.673001D+00 MO Center= -1.2D+00, -1.9D-01, 1.2D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.436180 11 C s 68 6.115440 3 C s 130 -5.705280 5 N s 330 -5.475413 14 C s 242 -4.531527 9 C s 285 4.446838 11 C s 100 4.303671 4 C pz 142 -3.590007 5 N dxz 246 3.301842 9 C s 102 -3.112819 4 C px Vector 353 Occ=0.000000D+00 E= 2.700806D+00 MO Center= -6.1D-01, 1.5D-01, 1.9D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 7.247404 5 N s 126 5.432880 5 N s 330 4.255186 14 C s 475 -3.659721 19 O s 159 -3.379550 6 O s 97 -3.272486 4 C s 213 3.237803 8 C s 188 -3.197167 7 O s 71 2.502771 3 C pz 68 -2.264192 3 C s Vector 354 Occ=0.000000D+00 E= 2.714187D+00 MO Center= -1.5D+00, -1.6D+00, 1.1D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 3.072716 11 C s 155 -2.736642 6 O s 10 2.506224 1 C s 475 -2.378559 19 O s 516 -2.380775 22 H s 68 2.263635 3 C s 506 2.226468 21 H s 246 2.115435 9 C s 337 1.980615 14 C pz 213 1.961641 8 C s Vector 355 Occ=0.000000D+00 E= 2.774600D+00 MO Center= -1.7D+00, 3.3D-01, -1.7D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 6.120443 14 C s 75 5.222922 3 C pz 359 -4.614763 15 O s 281 -3.348128 11 C s 285 2.965390 11 C s 130 -2.712192 5 N s 72 -2.550580 3 C s 363 2.467874 15 O s 336 -2.338266 14 C py 126 -2.300472 5 N s Vector 356 Occ=0.000000D+00 E= 2.867664D+00 MO Center= -7.0D-01, -9.7D-01, 9.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 4.952474 11 C s 102 -4.350080 4 C px 213 -4.144227 8 C s 43 -3.983203 2 O s 247 3.737973 9 C px 74 -3.682147 3 C py 496 -3.536276 20 H s 218 -3.306387 8 C px 14 -3.041587 1 C s 246 2.898955 9 C s Vector 357 Occ=0.000000D+00 E= 2.898166D+00 MO Center= -2.3D-01, -5.3D-01, -1.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 -3.617871 16 N s 281 3.295441 11 C s 247 2.828408 9 C px 450 2.735253 18 O s 496 -2.720246 20 H s 43 -2.166648 2 O s 394 1.873718 16 N py 97 1.714624 4 C s 188 -1.680454 7 O s 556 1.681449 26 H s Vector 358 Occ=0.000000D+00 E= 2.906856D+00 MO Center= -1.2D-01, -4.9D-01, 5.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 5.168632 11 C s 246 3.885630 9 C s 557 -3.759110 26 H s 68 -3.413313 3 C s 330 3.078984 14 C s 496 -3.003314 20 H s 97 2.960258 4 C s 75 2.889395 3 C pz 101 -2.768080 4 C s 247 2.704345 9 C px Vector 359 Occ=0.000000D+00 E= 2.971546D+00 MO Center= -3.5D-01, -8.4D-02, -4.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.192367 11 C s 213 -4.088231 8 C s 43 -3.462299 2 O s 102 -2.777777 4 C px 302 -2.645531 12 H s 97 2.349103 4 C s 74 -2.301490 3 C py 263 2.189209 10 H s 284 2.114544 11 C pz 332 -1.917797 14 C py Vector 360 Occ=0.000000D+00 E= 2.983792D+00 MO Center= -9.2D-02, -3.6D-02, -1.0D+00, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.870765 8 C s 242 -3.696907 9 C s 312 3.332581 13 H s 159 -2.062454 6 O s 330 1.916451 14 C s 39 -1.905239 2 O s 104 -1.897675 4 C pz 496 -1.893841 20 H s 75 1.874555 3 C pz 130 1.793741 5 N s Vector 361 Occ=0.000000D+00 E= 3.047474D+00 MO Center= -5.8D-01, -2.9D-01, -6.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.245709 11 C s 68 8.386033 3 C s 330 -7.435541 14 C s 100 5.341875 4 C pz 126 -4.765030 5 N s 10 3.469963 1 C s 97 -3.393147 4 C s 284 3.034388 11 C pz 43 -2.655656 2 O s 277 -2.497269 11 C s Vector 362 Occ=0.000000D+00 E= 3.059945D+00 MO Center= -2.0D-01, -7.7D-02, -4.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.077653 11 C s 242 5.339442 9 C s 213 -5.168113 8 C s 101 -4.994489 4 C s 97 4.484908 4 C s 72 -3.646788 3 C s 330 -3.546006 14 C s 102 -3.424640 4 C px 312 3.303118 13 H s 126 -3.234101 5 N s Vector 363 Occ=0.000000D+00 E= 3.074276D+00 MO Center= -1.3D+00, -8.9D-01, -2.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.861019 2 O s 330 -5.924300 14 C s 213 -3.281396 8 C s 43 -3.028591 2 O s 188 -2.800787 7 O s 131 -2.625227 5 N px 68 2.557939 3 C s 72 2.390219 3 C s 285 -2.369128 11 C s 496 2.361087 20 H s Vector 364 Occ=0.000000D+00 E= 3.095514D+00 MO Center= -3.5D-01, -5.4D-01, -7.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.386781 3 C s 130 -3.620643 5 N s 330 -3.207184 14 C s 39 -3.093990 2 O s 243 -3.080348 9 C px 97 -3.031229 4 C s 263 3.014858 10 H s 417 2.996578 17 O s 188 2.763420 7 O s 516 -2.699281 22 H s Vector 365 Occ=0.000000D+00 E= 3.104462D+00 MO Center= 2.7D-01, -6.1D-02, -9.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 6.488246 14 C s 392 4.705517 16 N s 536 -3.455330 24 H s 68 -3.339819 3 C s 97 3.297187 4 C s 285 -3.223598 11 C s 388 -3.207977 16 N s 213 -3.111814 8 C s 100 -2.810082 4 C pz 126 2.638704 5 N s Vector 366 Occ=0.000000D+00 E= 3.117161D+00 MO Center= -7.9D-01, -9.6D-01, 2.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.910925 4 C s 10 4.507389 1 C s 213 4.153898 8 C s 101 4.021674 4 C s 72 3.902458 3 C s 130 -3.695446 5 N s 188 3.605911 7 O s 285 -3.557633 11 C s 263 -3.222173 10 H s 506 -3.025100 21 H s Vector 367 Occ=0.000000D+00 E= 3.146757D+00 MO Center= -5.6D-01, -2.7D-01, -6.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.746353 11 C s 330 -3.754150 14 C s 285 3.219307 11 C s 39 3.111249 2 O s 213 3.056154 8 C s 359 2.870070 15 O s 363 -2.756265 15 O s 302 -2.669696 12 H s 126 -2.521942 5 N s 536 2.406134 24 H s Vector 368 Occ=0.000000D+00 E= 3.184044D+00 MO Center= -8.3D-01, -1.4D+00, 3.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 4.238527 16 N s 450 -3.976608 18 O s 446 3.334288 18 O s 417 2.993220 17 O s 188 2.679203 7 O s 242 -2.666599 9 C s 285 -2.412212 11 C s 213 2.193509 8 C s 421 -1.817578 17 O s 184 -1.800116 7 O s Vector 369 Occ=0.000000D+00 E= 3.200238D+00 MO Center= 6.0D-01, -2.6D-01, -5.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 6.552276 8 C s 392 5.829048 16 N s 97 -5.724840 4 C s 450 -5.669944 18 O s 242 -5.288137 9 C s 417 4.535639 17 O s 446 4.347504 18 O s 68 3.487539 3 C s 421 -2.775652 17 O s 281 2.759798 11 C s Vector 370 Occ=0.000000D+00 E= 3.213021D+00 MO Center= -1.0D+00, -8.9D-01, 5.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.041464 6 O s 159 -3.295062 6 O s 213 -2.974634 8 C s 39 -2.837283 2 O s 10 -2.727107 1 C s 97 2.344712 4 C s 130 2.347117 5 N s 43 2.286270 2 O s 98 2.246983 4 C px 14 -2.132636 1 C s Vector 371 Occ=0.000000D+00 E= 3.221958D+00 MO Center= -2.2D-01, -7.7D-02, -1.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.146969 11 C s 330 -8.980083 14 C s 213 -6.902683 8 C s 242 -6.022195 9 C s 68 5.421028 3 C s 284 3.721069 11 C pz 97 -3.419344 4 C s 277 -3.434318 11 C s 526 3.193211 23 H s 219 -3.118275 8 C py Vector 372 Occ=0.000000D+00 E= 3.233547D+00 MO Center= 2.9D-01, -4.2D-01, -5.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 450 7.141817 18 O s 446 -5.490284 18 O s 421 -5.431764 17 O s 68 5.066781 3 C s 417 4.400849 17 O s 394 3.968370 16 N py 285 3.019094 11 C s 392 -2.628337 16 N s 242 -2.444673 9 C s 393 -2.322235 16 N px Vector 373 Occ=0.000000D+00 E= 3.243299D+00 MO Center= -4.7D-01, -4.5D-01, 2.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 9.555153 5 N s 159 -5.814533 6 O s 281 -4.668381 11 C s 330 4.525414 14 C s 155 4.142580 6 O s 104 -3.977958 4 C pz 446 -3.436761 18 O s 188 -3.275265 7 O s 450 2.864267 18 O s 184 2.779532 7 O s Vector 374 Occ=0.000000D+00 E= 3.258992D+00 MO Center= 1.9D+00, 6.8D-01, -8.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 450 -12.352631 18 O s 421 11.787387 17 O s 417 -8.815569 17 O s 394 -8.725122 16 N py 446 7.999964 18 O s 213 -6.098931 8 C s 247 -5.511664 9 C px 392 4.366674 16 N s 393 4.356988 16 N px 285 -3.970141 11 C s Vector 375 Occ=0.000000D+00 E= 3.288576D+00 MO Center= -3.2D-01, -6.6D-02, 3.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.143405 6 O s 281 5.335312 11 C s 155 -5.162823 6 O s 188 -5.159188 7 O s 330 -4.538615 14 C s 421 -4.164429 17 O s 131 -3.961430 5 N px 213 -3.848213 8 C s 184 3.826385 7 O s 68 3.655023 3 C s Vector 376 Occ=0.000000D+00 E= 3.304290D+00 MO Center= -5.7D-01, 3.5D-02, 2.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -7.354590 6 O s 155 7.018876 6 O s 188 6.151448 7 O s 285 5.829549 11 C s 131 5.328332 5 N px 101 -4.230372 4 C s 281 3.767825 11 C s 184 -3.731854 7 O s 213 -3.740731 8 C s 359 -3.483742 15 O s Vector 377 Occ=0.000000D+00 E= 3.324487D+00 MO Center= -6.3D-01, 2.5D-02, -1.1D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 8.169634 14 C s 359 -6.024481 15 O s 285 -5.508706 11 C s 213 4.622553 8 C s 159 4.062299 6 O s 188 -3.689978 7 O s 363 3.680721 15 O s 450 -3.683484 18 O s 388 -3.595845 16 N s 68 -3.311374 3 C s Vector 378 Occ=0.000000D+00 E= 3.346496D+00 MO Center= -9.5D-01, -4.0D-01, 5.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.302410 7 O s 184 -6.887543 7 O s 130 -4.762196 5 N s 131 4.759885 5 N px 159 -4.349907 6 O s 155 3.610432 6 O s 330 2.886061 14 C s 359 -2.800917 15 O s 68 2.665382 3 C s 281 -2.265827 11 C s Vector 379 Occ=0.000000D+00 E= 3.374902D+00 MO Center= 3.6D-01, 1.3D-02, -2.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -5.784839 7 O s 213 -5.621967 8 C s 130 5.331323 5 N s 184 4.279023 7 O s 126 -3.548824 5 N s 131 -2.989653 5 N px 392 2.825887 16 N s 242 2.793674 9 C s 214 2.764359 8 C px 417 2.119662 17 O s Vector 380 Occ=0.000000D+00 E= 3.385602D+00 MO Center= 2.5D-01, 3.2D-01, 1.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 7.506801 5 N s 155 5.488874 6 O s 159 -5.276679 6 O s 213 -5.298301 8 C s 101 -3.268983 4 C s 285 3.186587 11 C s 104 -2.938616 4 C pz 98 2.720688 4 C px 220 2.719387 8 C pz 526 2.620351 23 H s Vector 381 Occ=0.000000D+00 E= 3.401381D+00 MO Center= -5.9D-01, -1.7D-01, -1.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 6.577011 5 N s 213 6.011700 8 C s 285 6.022393 11 C s 188 -5.823650 7 O s 184 5.351777 7 O s 281 5.011300 11 C s 101 -4.921107 4 C s 97 -4.654322 4 C s 72 -3.919602 3 C s 246 3.807062 9 C s Vector 382 Occ=0.000000D+00 E= 3.409800D+00 MO Center= 2.0D-01, -1.4D-03, 1.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 8.224790 8 C s 330 7.676795 14 C s 475 -5.884246 19 O s 281 -5.819423 11 C s 188 5.067261 7 O s 184 -4.471002 7 O s 130 -3.326597 5 N s 479 3.015149 19 O s 131 2.926679 5 N px 285 -2.726398 11 C s Vector 383 Occ=0.000000D+00 E= 3.436411D+00 MO Center= -1.8D-01, -4.6D-01, 1.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.644997 11 C s 475 -8.378017 19 O s 242 -6.281135 9 C s 285 5.616368 11 C s 101 -4.833058 4 C s 72 -3.627007 3 C s 284 3.557891 11 C pz 246 3.494944 9 C s 277 -3.131226 11 C s 479 3.109572 19 O s Vector 384 Occ=0.000000D+00 E= 3.460619D+00 MO Center= -5.2D-01, -6.3D-01, -2.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.319591 11 C s 330 -6.031825 14 C s 68 5.117223 3 C s 159 -3.900578 6 O s 126 -3.396774 5 N s 100 3.153113 4 C pz 213 -2.998385 8 C s 359 2.978505 15 O s 155 2.891751 6 O s 131 2.385754 5 N px Vector 385 Occ=0.000000D+00 E= 3.469940D+00 MO Center= -1.2D+00, -9.8D-01, -3.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 7.266737 9 C s 97 6.968467 4 C s 130 -4.756911 5 N s 213 -4.225871 8 C s 330 -3.956357 14 C s 71 -2.927372 3 C pz 281 -2.707326 11 C s 100 -2.688589 4 C pz 69 -2.656960 3 C px 188 2.664880 7 O s Vector 386 Occ=0.000000D+00 E= 3.488294D+00 MO Center= -5.4D-01, -4.0D-01, 5.3D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.988212 2 O s 285 -4.944009 11 C s 330 4.230627 14 C s 101 3.858135 4 C s 246 -3.567189 9 C s 72 3.175436 3 C s 282 2.869127 11 C px 475 -2.443778 19 O s 68 -2.359337 3 C s 218 2.121843 8 C px Vector 387 Occ=0.000000D+00 E= 3.504111D+00 MO Center= -1.1D+00, -8.5D-01, -2.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 11.100547 14 C s 281 -7.752930 11 C s 68 -7.350856 3 C s 126 3.630989 5 N s 100 -3.459470 4 C pz 333 2.968699 14 C pz 475 2.891050 19 O s 69 -2.696857 3 C px 97 2.355241 4 C s 101 2.291465 4 C s Vector 388 Occ=0.000000D+00 E= 3.515924D+00 MO Center= 3.9D-01, 1.2D-01, -8.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -6.304516 9 C s 213 5.972098 8 C s 392 -4.252135 16 N s 281 4.020335 11 C s 130 -3.821095 5 N s 188 2.465936 7 O s 216 -2.473654 8 C pz 446 -2.146730 18 O s 421 2.016134 17 O s 248 1.892065 9 C py Vector 389 Occ=0.000000D+00 E= 3.540310D+00 MO Center= -7.5D-01, -6.7D-01, -2.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 5.526797 14 C s 39 -3.981957 2 O s 97 3.790906 4 C s 242 3.600555 9 C s 281 -3.435455 11 C s 213 -3.188016 8 C s 10 2.764012 1 C s 392 2.723370 16 N s 312 -2.172670 13 H s 130 2.150566 5 N s Vector 390 Occ=0.000000D+00 E= 3.552012D+00 MO Center= -2.6D-01, -1.1D-01, -4.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.837904 3 C s 126 -4.634272 5 N s 330 -3.964649 14 C s 282 -3.495023 11 C px 100 3.380061 4 C pz 392 2.737684 16 N s 130 2.626332 5 N s 159 -2.542583 6 O s 69 2.272503 3 C px 245 -2.254754 9 C pz Vector 391 Occ=0.000000D+00 E= 3.559111D+00 MO Center= -4.2D-01, -2.3D-01, -5.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.728196 8 C s 39 -2.998242 2 O s 285 2.856996 11 C s 71 -2.806400 3 C pz 97 2.742657 4 C s 359 -2.725839 15 O s 247 -2.524932 9 C px 475 -2.403549 19 O s 333 -2.223707 14 C pz 392 2.162554 16 N s Vector 392 Occ=0.000000D+00 E= 3.573524D+00 MO Center= -8.6D-01, -8.2D-01, -7.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.122569 11 C s 39 3.910198 2 O s 213 -3.750848 8 C s 68 3.707015 3 C s 285 3.391749 11 C s 330 -2.897706 14 C s 69 2.304192 3 C px 392 -2.068073 16 N s 475 1.929642 19 O s 506 -1.939112 21 H s Vector 393 Occ=0.000000D+00 E= 3.584063D+00 MO Center= -9.7D-01, -1.0D+00, -1.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.153660 8 C s 242 -3.434712 9 C s 97 -3.164945 4 C s 506 -2.880271 21 H s 130 2.626172 5 N s 188 -2.480721 7 O s 281 -2.266753 11 C s 359 1.976941 15 O s 516 1.958261 22 H s 245 -1.889972 9 C pz Vector 394 Occ=0.000000D+00 E= 3.595022D+00 MO Center= -8.5D-01, -6.0D-01, 2.6D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.266808 3 C s 39 3.088159 2 O s 130 -2.706598 5 N s 281 -2.619341 11 C s 516 -2.516951 22 H s 184 -2.457926 7 O s 392 -2.329733 16 N s 98 2.172110 4 C px 245 -1.992067 9 C pz 188 1.840756 7 O s Vector 395 Occ=0.000000D+00 E= 3.610396D+00 MO Center= 5.0D-02, 4.5D-02, -1.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 6.087382 14 C s 213 5.864440 8 C s 68 -4.797801 3 C s 281 -3.775411 11 C s 392 -3.060246 16 N s 479 -2.551450 19 O s 450 2.472626 18 O s 263 -2.373829 10 H s 446 -2.071270 18 O s 98 -1.689540 4 C px Vector 396 Occ=0.000000D+00 E= 3.624700D+00 MO Center= -3.0D-01, -1.0D-01, -4.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.297469 4 C s 242 -4.193842 9 C s 330 -4.101909 14 C s 285 -3.976249 11 C s 281 3.192999 11 C s 331 3.025864 14 C px 101 2.938277 4 C s 536 -2.945053 24 H s 68 2.802802 3 C s 475 2.768388 19 O s Vector 397 Occ=0.000000D+00 E= 3.638260D+00 MO Center= -1.0D-01, -2.3D-01, -4.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.334208 11 C s 242 -4.482675 9 C s 68 3.029983 3 C s 100 1.965650 4 C pz 39 -1.950721 2 O s 97 -1.940213 4 C s 244 -1.904444 9 C py 243 1.833478 9 C px 284 1.819369 11 C pz 496 1.669272 20 H s Vector 398 Occ=0.000000D+00 E= 3.655386D+00 MO Center= -6.0D-01, -4.7D-01, -6.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.691156 11 C s 97 3.577943 4 C s 39 3.247365 2 O s 130 -2.968344 5 N s 242 -2.430281 9 C s 330 -2.351928 14 C s 188 2.329072 7 O s 285 1.969667 11 C s 332 -1.863361 14 C py 184 -1.846135 7 O s Vector 399 Occ=0.000000D+00 E= 3.668505D+00 MO Center= 4.1D-01, -3.2D-02, -4.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.473959 9 C s 213 -4.897179 8 C s 243 -2.620095 9 C px 216 2.195561 8 C pz 245 2.075935 9 C pz 215 2.031895 8 C py 98 1.926215 4 C px 39 -1.863523 2 O s 392 1.795082 16 N s 333 -1.446425 14 C pz Vector 400 Occ=0.000000D+00 E= 3.669920D+00 MO Center= 3.5D-01, 8.6D-02, -1.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.515749 16 N s 244 3.123171 9 C py 130 2.984991 5 N s 263 2.655577 10 H s 159 -2.070379 6 O s 388 -2.017662 16 N s 220 1.944358 8 C pz 242 1.871077 9 C s 68 -1.800104 3 C s 215 -1.744481 8 C py Vector 401 Occ=0.000000D+00 E= 3.691165D+00 MO Center= -2.7D-01, -2.0D-01, -7.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.640847 11 C s 68 5.786191 3 C s 97 -5.760073 4 C s 246 5.242413 9 C s 330 -4.558550 14 C s 101 -4.173620 4 C s 39 4.110188 2 O s 72 -4.051369 3 C s 75 3.921258 3 C pz 281 3.619093 11 C s Vector 402 Occ=0.000000D+00 E= 3.701210D+00 MO Center= 2.1D-01, -8.0D-03, -6.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.334333 4 C s 213 -4.073428 8 C s 68 -3.996789 3 C s 330 3.164386 14 C s 215 3.061803 8 C py 39 -3.040643 2 O s 242 2.961816 9 C s 475 2.656984 19 O s 10 2.444459 1 C s 243 -2.441225 9 C px Vector 403 Occ=0.000000D+00 E= 3.726618D+00 MO Center= -7.8D-01, -4.5D-01, -6.7D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 4.951700 9 C s 281 -4.962975 11 C s 330 3.977754 14 C s 285 -3.893156 11 C s 71 2.418095 3 C pz 213 -2.372749 8 C s 101 2.289194 4 C s 302 2.292041 12 H s 246 -2.221612 9 C s 284 -2.147507 11 C pz Vector 404 Occ=0.000000D+00 E= 3.733696D+00 MO Center= -2.6D-01, -1.7D-01, -2.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.628605 4 C s 213 -3.640319 8 C s 39 3.333625 2 O s 475 2.801875 19 O s 130 -2.781262 5 N s 242 2.579778 9 C s 392 2.084635 16 N s 71 1.929868 3 C pz 84 1.705087 3 C dxz 333 1.661794 14 C pz Vector 405 Occ=0.000000D+00 E= 3.738789D+00 MO Center= -2.1D-01, -2.4D-01, -4.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 7.256582 14 C s 68 -5.625863 3 C s 281 -3.629249 11 C s 285 -3.246775 11 C s 75 -3.212904 3 C pz 101 2.954315 4 C s 72 2.934992 3 C s 475 2.670465 19 O s 336 2.424673 14 C py 246 -2.332149 9 C s Vector 406 Occ=0.000000D+00 E= 3.764091D+00 MO Center= 3.0D-01, 9.6D-02, -3.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 6.694628 8 C s 98 -3.452830 4 C px 97 -3.392194 4 C s 214 -2.894486 8 C px 526 -2.630335 23 H s 285 2.412899 11 C s 330 2.181558 14 C s 228 1.986323 8 C dxy 263 -1.809304 10 H s 75 1.767755 3 C pz Vector 407 Occ=0.000000D+00 E= 3.768562D+00 MO Center= 1.8D-01, 1.0D-02, -1.0D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.075655 11 C s 213 4.171124 8 C s 246 4.140730 9 C s 130 -3.245052 5 N s 68 3.188036 3 C s 392 -2.936472 16 N s 101 -2.890577 4 C s 72 -2.444522 3 C s 302 -2.394069 12 H s 359 2.309729 15 O s Vector 408 Occ=0.000000D+00 E= 3.778370D+00 MO Center= -4.8D-01, -5.8D-01, -4.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 6.500450 8 C s 68 5.519294 3 C s 97 -5.371442 4 C s 330 -4.293155 14 C s 242 -4.197193 9 C s 285 -4.089706 11 C s 39 3.431375 2 O s 101 3.267361 4 C s 72 3.076250 3 C s 69 2.584842 3 C px Vector 409 Occ=0.000000D+00 E= 3.792149D+00 MO Center= -3.4D-01, -3.5D-01, -5.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 5.098649 8 C s 330 4.874538 14 C s 242 -3.796777 9 C s 68 -2.996801 3 C s 536 -2.334708 24 H s 126 2.054952 5 N s 392 -2.021389 16 N s 475 -1.996516 19 O s 333 1.938681 14 C pz 39 1.925636 2 O s Vector 410 Occ=0.000000D+00 E= 3.801213D+00 MO Center= 4.1D-02, -9.8D-02, -3.8D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 2.963918 14 C s 247 2.487571 9 C px 87 -2.360198 3 C dzz 392 -2.330837 16 N s 113 2.315584 4 C dxz 229 2.216922 8 C dxz 14 -2.081608 1 C s 213 2.038656 8 C s 64 -1.797906 3 C s 39 1.760256 2 O s Vector 411 Occ=0.000000D+00 E= 3.834687D+00 MO Center= -5.9D-01, -3.0D-01, -5.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 -2.911799 11 C s 101 2.871538 4 C s 346 2.802606 14 C dxz 213 2.518959 8 C s 72 2.142131 3 C s 102 1.967670 4 C px 526 -1.975253 23 H s 217 1.752120 8 C s 288 -1.734406 11 C pz 87 1.667785 3 C dzz Vector 412 Occ=0.000000D+00 E= 3.849459D+00 MO Center= 3.3D-01, 1.4D-01, -5.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 7.677488 8 C s 242 -6.423355 9 C s 68 -3.410338 3 C s 312 -3.121398 13 H s 98 -2.916511 4 C px 248 2.561901 9 C py 259 2.079200 9 C dyy 238 2.007305 9 C s 265 1.906941 10 H s 479 -1.839498 19 O s Vector 413 Occ=0.000000D+00 E= 3.853046D+00 MO Center= -3.2D-01, -2.8D-01, -3.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.250644 4 C s 330 -5.911103 14 C s 213 -4.920802 8 C s 71 -4.684675 3 C pz 10 -4.596826 1 C s 242 3.310240 9 C s 98 -2.591958 4 C px 392 2.539353 16 N s 70 -2.486624 3 C py 69 -2.240233 3 C px Vector 414 Occ=0.000000D+00 E= 3.870348D+00 MO Center= -7.4D-01, -3.4D-01, -3.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.378505 4 C s 285 -3.447379 11 C s 71 -3.059657 3 C pz 68 -2.889235 3 C s 330 -2.558077 14 C s 242 2.459999 9 C s 246 -2.349945 9 C s 100 -2.278670 4 C pz 345 2.179214 14 C dxy 331 1.867776 14 C px Vector 415 Occ=0.000000D+00 E= 3.889599D+00 MO Center= -3.9D-01, -5.5D-02, 2.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.410690 11 C s 330 -4.720373 14 C s 213 4.328846 8 C s 242 -3.295990 9 C s 475 -2.843584 19 O s 285 2.408321 11 C s 326 2.250446 14 C s 332 -2.173071 14 C py 97 -2.158945 4 C s 215 -2.141933 8 C py Vector 416 Occ=0.000000D+00 E= 3.906696D+00 MO Center= -1.7D+00, -1.2D+00, -2.5D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.416965 1 C s 213 -3.360168 8 C s 242 2.288300 9 C s 97 2.223631 4 C s 43 -2.018849 2 O s 130 -1.989105 5 N s 100 -1.928729 4 C pz 75 1.631529 3 C pz 98 1.388639 4 C px 188 1.390096 7 O s Vector 417 Occ=0.000000D+00 E= 3.915770D+00 MO Center= -9.9D-01, -3.1D-01, -4.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 3.995885 11 C s 242 -3.367492 9 C s 392 -3.026367 16 N s 330 2.574927 14 C s 71 2.310296 3 C pz 102 -2.178939 4 C px 130 -2.070726 5 N s 246 2.069524 9 C s 263 2.042387 10 H s 97 -2.010926 4 C s Vector 418 Occ=0.000000D+00 E= 3.925232D+00 MO Center= 3.1D-03, 3.3D-01, -6.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 5.856882 14 C s 242 3.253562 9 C s 97 -3.155513 4 C s 71 3.057076 3 C pz 285 -2.859595 11 C s 101 2.215330 4 C s 388 -2.151141 16 N s 359 -2.037139 15 O s 72 1.969781 3 C s 248 -1.838015 9 C py Vector 419 Occ=0.000000D+00 E= 3.938835D+00 MO Center= -5.3D-01, -4.8D-01, -2.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 3.538103 14 C s 213 -3.133028 8 C s 281 -2.802421 11 C s 263 2.331217 10 H s 242 2.291266 9 C s 259 -2.044526 9 C dyy 86 1.910151 3 C dyz 348 1.850540 14 C dyz 238 -1.731767 9 C s 68 -1.700710 3 C s Vector 420 Occ=0.000000D+00 E= 3.955355D+00 MO Center= -6.4D-01, -5.4D-02, 7.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.541362 8 C s 68 -2.894816 3 C s 333 2.323588 14 C pz 71 2.285106 3 C pz 475 -2.094850 19 O s 242 -2.066855 9 C s 209 -1.915349 8 C s 87 -1.791276 3 C dzz 97 1.720035 4 C s 130 -1.694205 5 N s Vector 421 Occ=0.000000D+00 E= 3.982137D+00 MO Center= 4.9D-01, -5.0D-03, 1.0D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.187410 3 C s 98 3.143017 4 C px 97 -3.084757 4 C s 131 2.599928 5 N px 71 2.558826 3 C pz 247 -2.470079 9 C px 188 2.399645 7 O s 213 -2.355247 8 C s 392 2.281182 16 N s 102 -2.214647 4 C px Vector 422 Occ=0.000000D+00 E= 4.000227D+00 MO Center= 4.4D-02, -1.5D-01, -3.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 -4.287731 11 C s 281 4.092753 11 C s 101 3.480220 4 C s 72 3.154305 3 C s 213 -2.464681 8 C s 246 -2.336337 9 C s 312 2.201722 13 H s 330 -2.083028 14 C s 300 -2.056354 11 C dzz 74 -1.896520 3 C py Vector 423 Occ=0.000000D+00 E= 4.010947D+00 MO Center= -2.1D-02, -9.9D-02, -4.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 8.766017 8 C s 97 -6.670917 4 C s 242 -5.165119 9 C s 68 4.541656 3 C s 93 2.585816 4 C s 475 -2.273201 19 O s 330 -2.193891 14 C s 64 -2.042748 3 C s 87 -1.747643 3 C dzz 113 1.668995 4 C dxz Vector 424 Occ=0.000000D+00 E= 4.044749D+00 MO Center= -1.3D+00, -1.6D+00, 1.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.738764 8 C s 68 4.238802 3 C s 97 -4.109160 4 C s 242 -3.927372 9 C s 285 -2.749182 11 C s 392 2.666515 16 N s 330 -2.497214 14 C s 281 2.286489 11 C s 475 -2.063473 19 O s 74 2.010965 3 C py Vector 425 Occ=0.000000D+00 E= 4.055580D+00 MO Center= -7.0D-01, -8.9D-01, -2.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.332628 3 C s 213 5.161150 8 C s 97 -5.046714 4 C s 285 -4.850824 11 C s 281 4.690641 11 C s 242 -4.593195 9 C s 330 -3.466952 14 C s 72 3.207775 3 C s 101 2.980432 4 C s 243 2.296415 9 C px Vector 426 Occ=0.000000D+00 E= 4.070700D+00 MO Center= -8.3D-01, -5.4D-01, -5.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 3.635466 4 C pz 130 -3.054601 5 N s 285 -3.045501 11 C s 71 2.657467 3 C pz 242 -2.406157 9 C s 39 2.233432 2 O s 10 2.158365 1 C s 126 -2.140191 5 N s 113 -2.047772 4 C dxz 69 1.994439 3 C px Vector 427 Occ=0.000000D+00 E= 4.096899D+00 MO Center= -3.6D-01, -5.7D-01, -2.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.542111 2 O s 98 2.364747 4 C px 242 2.304690 9 C s 68 2.148159 3 C s 69 2.110612 3 C px 243 2.056819 9 C px 388 -2.000690 16 N s 330 -1.883318 14 C s 285 -1.774943 11 C s 70 1.680797 3 C py Vector 428 Occ=0.000000D+00 E= 4.104200D+00 MO Center= -5.9D-01, -7.1D-01, -5.4D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -4.206039 9 C s 213 3.909660 8 C s 285 -3.325208 11 C s 101 2.308419 4 C s 72 2.171147 3 C s 246 -2.125763 9 C s 282 2.072425 11 C px 97 -2.053349 4 C s 302 1.894001 12 H s 286 1.806671 11 C px Vector 429 Occ=0.000000D+00 E= 4.118045D+00 MO Center= -3.5D-02, 1.6D-03, -1.2D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 5.470626 8 C s 242 -4.245527 9 C s 281 4.125005 11 C s 285 -3.090157 11 C s 10 2.738790 1 C s 101 2.250819 4 C s 247 2.158324 9 C px 97 -1.987229 4 C s 284 1.898497 11 C pz 98 -1.839803 4 C px Vector 430 Occ=0.000000D+00 E= 4.145150D+00 MO Center= 8.6D-03, 3.1D-01, -6.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.456606 11 C s 285 -2.788293 11 C s 97 2.661653 4 C s 242 -2.488146 9 C s 68 -2.067310 3 C s 330 -2.055138 14 C s 72 1.962199 3 C s 346 1.755967 14 C dxz 116 -1.730017 4 C dzz 159 1.506298 6 O s Vector 431 Occ=0.000000D+00 E= 4.155966D+00 MO Center= 2.6D-01, 1.7D-01, -2.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 2.763346 11 C s 281 -2.593027 11 C s 388 -2.491161 16 N s 101 -2.413385 4 C s 72 -2.158969 3 C s 242 2.134438 9 C s 246 2.090440 9 C s 39 1.930678 2 O s 213 -1.920974 8 C s 98 1.872186 4 C px Vector 432 Occ=0.000000D+00 E= 4.168047D+00 MO Center= -1.5D+00, -1.5D+00, 6.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 6.484597 14 C s 68 -4.954949 3 C s 281 -4.093272 11 C s 213 3.461847 8 C s 130 2.357098 5 N s 333 1.789248 14 C pz 126 1.613243 5 N s 326 -1.565380 14 C s 100 -1.531509 4 C pz 188 -1.366484 7 O s Vector 433 Occ=0.000000D+00 E= 4.176405D+00 MO Center= -1.7D-01, -6.7D-01, -1.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.091317 4 C s 475 -2.527121 19 O s 243 2.467870 9 C px 388 -2.201299 16 N s 71 -2.127570 3 C pz 68 -1.899013 3 C s 98 -1.803640 4 C px 113 1.722070 4 C dxz 213 1.698482 8 C s 75 -1.326661 3 C pz Vector 434 Occ=0.000000D+00 E= 4.196573D+00 MO Center= -9.3D-01, -1.1D+00, 5.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.408986 3 C s 97 -2.946683 4 C s 100 1.866772 4 C pz 213 -1.860159 8 C s 14 -1.810514 1 C s 392 -1.810839 16 N s 71 1.799968 3 C pz 75 1.599430 3 C pz 126 -1.580395 5 N s 104 -1.530121 4 C pz Vector 435 Occ=0.000000D+00 E= 4.200459D+00 MO Center= -6.7D-01, -1.0D-01, -9.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.128982 11 C s 330 -7.104806 14 C s 332 -3.807583 14 C py 68 3.303411 3 C s 282 -2.998349 11 C px 213 -2.540720 8 C s 69 2.301476 3 C px 331 -2.223570 14 C px 326 2.103113 14 C s 39 2.066472 2 O s Vector 436 Occ=0.000000D+00 E= 4.221680D+00 MO Center= -8.2D-01, -6.4D-01, -9.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.631494 4 C s 213 -2.990085 8 C s 68 -2.495188 3 C s 126 -2.226594 5 N s 330 2.058582 14 C s 72 2.013413 3 C s 10 -1.632470 1 C s 39 -1.365193 2 O s 359 -1.332764 15 O s 64 1.314607 3 C s Vector 437 Occ=0.000000D+00 E= 4.228453D+00 MO Center= -1.1D-01, 1.1D-01, -9.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.665021 11 C s 330 -7.639368 14 C s 242 -3.243791 9 C s 68 3.215219 3 C s 213 2.743898 8 C s 97 -2.507550 4 C s 284 2.448668 11 C pz 326 2.068080 14 C s 277 -1.946316 11 C s 332 -1.882587 14 C py Vector 438 Occ=0.000000D+00 E= 4.252153D+00 MO Center= -5.4D-01, -1.3D-01, -3.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.081265 8 C s 214 -3.174479 8 C px 98 -2.696998 4 C px 75 -2.544747 3 C pz 285 -2.132735 11 C s 39 -1.975409 2 O s 72 1.871974 3 C s 159 1.812735 6 O s 392 1.802918 16 N s 248 -1.738826 9 C py Vector 439 Occ=0.000000D+00 E= 4.275764D+00 MO Center= 4.4D-01, 4.9D-01, 1.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.066765 11 C s 330 -4.591329 14 C s 214 3.922002 8 C px 213 -3.447597 8 C s 557 2.804315 26 H s 479 -2.628427 19 O s 284 2.346649 11 C pz 104 -2.128344 4 C pz 68 2.091440 3 C s 277 -1.933896 11 C s Vector 440 Occ=0.000000D+00 E= 4.292754D+00 MO Center= -1.4D+00, -1.3D+00, 3.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.115357 1 C s 285 4.602494 11 C s 126 4.095861 5 N s 97 -3.938196 4 C s 43 -3.132062 2 O s 101 -3.132387 4 C s 246 2.603363 9 C s 75 2.461785 3 C pz 72 -2.447766 3 C s 330 2.281273 14 C s Vector 441 Occ=0.000000D+00 E= 4.297929D+00 MO Center= 8.3D-02, -1.6D-01, -5.5D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 9.714240 14 C s 281 -7.281216 11 C s 68 -7.028808 3 C s 213 6.458134 8 C s 333 3.551783 14 C pz 216 -3.141613 8 C pz 284 -2.882952 11 C pz 557 2.417233 26 H s 326 -2.384657 14 C s 277 2.318738 11 C s Vector 442 Occ=0.000000D+00 E= 4.316772D+00 MO Center= 7.4D-02, 3.2D-01, -1.0D+00, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 6.517187 9 C s 281 -5.555470 11 C s 68 -4.719929 3 C s 330 4.626856 14 C s 213 -3.149125 8 C s 97 2.560239 4 C s 282 2.244836 11 C px 100 -2.139341 4 C pz 126 1.905600 5 N s 238 -1.746719 9 C s Vector 443 Occ=0.000000D+00 E= 4.348084D+00 MO Center= -8.3D-02, -1.3D-01, 4.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 7.270712 14 C s 68 -6.439911 3 C s 281 -5.163069 11 C s 242 4.202125 9 C s 126 3.184364 5 N s 333 3.132715 14 C pz 69 -3.073514 3 C px 100 -2.919572 4 C pz 97 2.875773 4 C s 130 2.886101 5 N s Vector 444 Occ=0.000000D+00 E= 4.355097D+00 MO Center= 2.1D+00, 5.7D-01, -1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 450 2.467320 18 O s 394 2.334752 16 N py 421 -2.203603 17 O s 386 1.668931 16 N py 282 1.649417 11 C px 479 -1.532230 19 O s 285 1.480942 11 C s 557 1.483083 26 H s 392 -1.321638 16 N s 281 -1.268908 11 C s Vector 445 Occ=0.000000D+00 E= 4.366427D+00 MO Center= -8.3D-01, -6.1D-02, -1.3D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.462053 3 C s 285 -5.566350 11 C s 330 -5.487489 14 C s 246 -4.017163 9 C s 72 3.774470 3 C s 281 3.760321 11 C s 101 3.262911 4 C s 336 3.202815 14 C py 97 -3.103472 4 C s 100 2.679188 4 C pz Vector 446 Occ=0.000000D+00 E= 4.392405D+00 MO Center= 5.8D-01, -1.6D-01, -7.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 8.164384 9 C s 213 -5.682911 8 C s 243 -4.174680 9 C px 68 2.968033 3 C s 97 -2.422749 4 C s 281 -2.374102 11 C s 392 2.326742 16 N s 331 -2.230528 14 C px 238 -1.924508 9 C s 248 -1.869429 9 C py Vector 447 Occ=0.000000D+00 E= 4.403875D+00 MO Center= 4.6D-01, 4.1D-01, -4.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.091995 3 C s 97 -4.910655 4 C s 216 -3.725190 8 C pz 281 -3.538937 11 C s 388 -3.434005 16 N s 213 3.272961 8 C s 243 3.158235 9 C px 475 2.472679 19 O s 244 2.182006 9 C py 242 -2.078627 9 C s Vector 448 Occ=0.000000D+00 E= 4.411507D+00 MO Center= 3.3D-01, 3.9D-01, -4.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.241363 4 C s 281 -6.235908 11 C s 285 -3.959948 11 C s 213 -3.893551 8 C s 330 3.460176 14 C s 246 -2.939219 9 C s 214 2.516791 8 C px 98 2.232792 4 C px 101 2.226081 4 C s 284 -2.139877 11 C pz Vector 449 Occ=0.000000D+00 E= 4.452387D+00 MO Center= 4.4D-01, 1.2D-01, -7.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 8.766090 14 C s 281 -7.919956 11 C s 213 -6.047337 8 C s 242 5.604119 9 C s 68 -4.670972 3 C s 285 -4.377131 11 C s 243 -3.945090 9 C px 97 3.815000 4 C s 69 -3.450389 3 C px 246 -3.330548 9 C s Vector 450 Occ=0.000000D+00 E= 4.477987D+00 MO Center= -1.7D+00, -1.3D+00, 8.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 5.972140 14 C s 281 -4.757536 11 C s 213 4.700603 8 C s 68 -4.318757 3 C s 10 -3.447822 1 C s 285 -3.433596 11 C s 101 2.963041 4 C s 72 2.827776 3 C s 131 -2.356288 5 N px 159 2.309247 6 O s Vector 451 Occ=0.000000D+00 E= 4.510992D+00 MO Center= -1.1D+00, -5.7D-01, 6.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 11.432987 14 C s 68 -9.694070 3 C s 281 -9.588827 11 C s 97 8.636260 4 C s 213 -7.218461 8 C s 100 -6.503387 4 C pz 242 6.116950 9 C s 69 -5.432900 3 C px 126 4.174948 5 N s 333 3.154022 14 C pz Vector 452 Occ=0.000000D+00 E= 4.557405D+00 MO Center= 2.6D-01, 2.7D-01, -3.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 3.769352 9 C px 242 -3.270083 9 C s 285 -3.085407 11 C s 216 2.922698 8 C pz 246 -2.356687 9 C s 392 2.362081 16 N s 247 -2.280060 9 C px 113 -2.082075 4 C dxz 238 1.998081 9 C s 330 -1.943078 14 C s Vector 453 Occ=0.000000D+00 E= 4.648082D+00 MO Center= 1.5D+00, 3.5D-01, -6.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 2.902701 9 C px 68 -2.529117 3 C s 388 -2.372397 16 N s 213 2.299513 8 C s 330 2.040953 14 C s 390 1.699352 16 N py 97 -1.656639 4 C s 256 1.579913 9 C dxx 239 1.262634 9 C px 238 1.199676 9 C s Vector 454 Occ=0.000000D+00 E= 4.776804D+00 MO Center= -7.8D-03, 1.2D-01, -3.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 5.278559 11 C s 101 -3.164354 4 C s 246 2.832379 9 C s 330 2.840900 14 C s 72 -2.792288 3 C s 116 2.484463 4 C dzz 213 -1.768276 8 C s 281 -1.662789 11 C s 93 1.635839 4 C s 97 -1.617222 4 C s Vector 455 Occ=0.000000D+00 E= 4.814948D+00 MO Center= 6.7D-02, 1.5D-01, -6.4D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.977693 5 N s 330 2.334951 14 C s 130 -2.252459 5 N s 116 -2.026543 4 C dzz 93 -2.014065 4 C s 285 1.791371 11 C s 388 -1.666400 16 N s 129 -1.628724 5 N pz 213 -1.588622 8 C s 159 1.470456 6 O s Vector 456 Occ=0.000000D+00 E= 4.850730D+00 MO Center= -7.6D-02, 2.5D-01, 3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.970962 8 C s 242 -3.821153 9 C s 285 3.779703 11 C s 126 -3.230458 5 N s 246 2.629336 9 C s 243 1.753266 9 C px 238 1.685539 9 C s 249 1.623583 9 C pz 259 1.600768 9 C dyy 96 1.568160 4 C pz Vector 457 Occ=0.000000D+00 E= 4.907616D+00 MO Center= 2.2D+00, 4.9D-01, -9.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.735158 11 C s 330 -2.736343 14 C s 400 -1.712191 16 N dyz 406 1.621236 16 N dyz 245 1.554725 9 C pz 101 -1.474506 4 C s 68 1.283466 3 C s 249 1.241851 9 C pz 336 1.199261 14 C py 285 1.179566 11 C s Vector 458 Occ=0.000000D+00 E= 4.931572D+00 MO Center= 1.0D+00, 1.9D-01, -1.0D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.824432 9 C s 281 -4.635775 11 C s 213 -3.536992 8 C s 97 2.703384 4 C s 330 2.348488 14 C s 238 -2.330265 9 C s 285 2.154273 11 C s 68 -2.085427 3 C s 259 -1.995000 9 C dyy 248 1.758030 9 C py Vector 459 Occ=0.000000D+00 E= 4.973513D+00 MO Center= 7.6D-01, 6.5D-01, -8.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.111246 11 C s 330 -4.721834 14 C s 213 -3.962824 8 C s 285 -2.727017 11 C s 68 2.529763 3 C s 101 2.017649 4 C s 72 1.793969 3 C s 246 -1.722916 9 C s 277 -1.630470 11 C s 209 1.521254 8 C s Vector 460 Occ=0.000000D+00 E= 5.009542D+00 MO Center= -9.2D-01, -1.7D-01, 1.4D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 1.699874 11 C s 112 1.222062 4 C dxy 138 1.207125 5 N dyz 144 -1.114616 5 N dyz 246 1.108039 9 C s 242 1.063121 9 C s 68 -1.032945 3 C s 97 1.018396 4 C s 101 -0.868108 4 C s 527 -0.840859 23 H s Vector 461 Occ=0.000000D+00 E= 5.019036D+00 MO Center= 2.1D+00, 6.4D-01, -8.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 247 3.495900 9 C px 285 3.184302 11 C s 392 -3.131739 16 N s 450 2.911428 18 O s 394 2.733170 16 N py 246 2.394563 9 C s 421 -2.169547 17 O s 330 1.935764 14 C s 218 -1.651145 8 C px 213 1.554510 8 C s Vector 462 Occ=0.000000D+00 E= 5.024523D+00 MO Center= 2.0D+00, 6.4D-01, -6.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.477985 8 C s 249 2.870298 9 C pz 285 2.755499 11 C s 101 -2.589681 4 C s 102 -2.423997 4 C px 220 2.423966 8 C pz 218 -2.094307 8 C px 217 -1.818269 8 C s 286 1.614722 11 C px 288 1.432127 11 C pz Vector 463 Occ=0.000000D+00 E= 5.032190D+00 MO Center= -2.7D-01, -1.6D-01, 7.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.274860 11 C s 330 -2.676221 14 C s 68 2.552115 3 C s 246 1.624850 9 C s 75 1.434593 3 C pz 285 1.428556 11 C s 286 -1.202911 11 C px 72 -1.194979 3 C s 475 -1.193358 19 O s 277 -1.093914 11 C s Vector 464 Occ=0.000000D+00 E= 5.041961D+00 MO Center= -1.4D+00, -1.4D+00, 1.0D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 2.806333 11 C s 101 -1.976037 4 C s 246 1.906369 9 C s 72 -1.830358 3 C s 281 1.332073 11 C s 68 1.311813 3 C s 39 -1.012700 2 O s 97 -0.956273 4 C s 188 0.881477 7 O s 249 0.883112 9 C pz Vector 465 Occ=0.000000D+00 E= 5.048309D+00 MO Center= 2.8D+00, 1.7D-02, -1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 4.572635 11 C s 281 -2.977203 11 C s 101 -2.947495 4 C s 247 2.807808 9 C px 246 2.598466 9 C s 242 2.491004 9 C s 68 -2.214928 3 C s 218 -2.186196 8 C px 249 2.083151 9 C pz 392 -1.817765 16 N s Vector 466 Occ=0.000000D+00 E= 5.060498D+00 MO Center= 1.5D+00, 1.1D-02, -1.2D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 247 4.538738 9 C px 330 -3.972363 14 C s 242 3.900085 9 C s 450 3.549562 18 O s 394 2.862113 16 N py 281 2.819098 11 C s 393 -2.434497 16 N px 213 -2.339560 8 C s 249 -2.330369 9 C pz 392 -2.155777 16 N s Vector 467 Occ=0.000000D+00 E= 5.073441D+00 MO Center= -8.8D-01, -1.0D+00, 7.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 2.502964 16 N s 247 -1.773559 9 C px 104 1.746327 4 C pz 450 -1.639421 18 O s 220 -1.617889 8 C pz 130 -1.161315 5 N s 281 1.145955 11 C s 218 1.000575 8 C px 19 -0.898128 1 C dxy 7 0.884471 1 C px Vector 468 Occ=0.000000D+00 E= 5.091870D+00 MO Center= 6.5D-01, 2.3D-01, -5.7D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.171279 11 C s 101 -5.445769 4 C s 72 -4.920595 3 C s 246 3.609467 9 C s 130 2.714725 5 N s 75 2.338962 3 C pz 220 2.337643 8 C pz 104 -2.001294 4 C pz 335 -1.818222 14 C px 336 -1.800207 14 C py Vector 469 Occ=0.000000D+00 E= 5.112540D+00 MO Center= -8.4D-01, 1.1D-01, 2.1D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 3.433147 5 N s 188 -2.640193 7 O s 97 -2.285507 4 C s 220 2.250910 8 C pz 71 2.106476 3 C pz 131 -1.854309 5 N px 98 1.810064 4 C px 330 1.520709 14 C s 104 -1.389046 4 C pz 126 1.223232 5 N s Vector 470 Occ=0.000000D+00 E= 5.125472D+00 MO Center= 4.8D-01, 4.8D-01, 4.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 5.379797 8 C s 130 3.518588 5 N s 392 3.000938 16 N s 285 -2.406963 11 C s 388 -2.168414 16 N s 97 -2.074395 4 C s 102 1.850776 4 C px 104 -1.670250 4 C pz 188 -1.584957 7 O s 243 1.316084 9 C px Vector 471 Occ=0.000000D+00 E= 5.129366D+00 MO Center= -3.1D-01, 3.7D-01, 9.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 6.919396 11 C s 101 -4.992093 4 C s 102 -4.489606 4 C px 246 4.445498 9 C s 130 -4.069310 5 N s 188 3.524746 7 O s 75 3.276290 3 C pz 131 3.212678 5 N px 72 -3.165136 3 C s 249 2.193949 9 C pz Vector 472 Occ=0.000000D+00 E= 5.168007D+00 MO Center= 2.0D+00, 7.3D-01, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 6.107743 16 N s 392 -4.987974 16 N s 242 -4.689083 9 C s 72 4.133944 3 C s 285 -4.101857 11 C s 330 -4.107691 14 C s 101 3.827785 4 C s 421 3.663655 17 O s 246 -3.325077 9 C s 286 3.189843 11 C px Vector 473 Occ=0.000000D+00 E= 5.190239D+00 MO Center= 1.4D-01, 4.6D-01, -1.5D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 -2.180387 11 C s 101 2.072251 4 C s 287 2.069390 11 C py 72 1.997512 3 C s 249 -1.978339 9 C pz 388 -1.831916 16 N s 335 1.716801 14 C px 288 1.560226 11 C pz 304 -1.301804 12 H s 97 1.263855 4 C s Vector 474 Occ=0.000000D+00 E= 5.207203D+00 MO Center= -1.1D+00, 2.2D-01, -1.6D+00, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 3.383695 16 N s 392 -2.921836 16 N s 213 -2.830095 8 C s 130 -2.773521 5 N s 247 2.610283 9 C px 71 2.322598 3 C pz 281 2.288241 11 C s 336 2.045920 14 C py 331 -2.034455 14 C px 159 1.966149 6 O s Vector 475 Occ=0.000000D+00 E= 5.207890D+00 MO Center= -1.6D+00, -4.0D-01, 1.0D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.588133 4 C s 285 -2.596093 11 C s 188 -2.301548 7 O s 131 -2.166665 5 N px 104 2.135306 4 C pz 330 1.949198 14 C s 75 -1.796732 3 C pz 220 -1.606857 8 C pz 159 1.489282 6 O s 71 1.462768 3 C pz Vector 476 Occ=0.000000D+00 E= 5.220058D+00 MO Center= 4.0D-02, 4.8D-01, 2.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.699282 6 O s 213 -3.064007 8 C s 131 -2.748164 5 N px 133 -2.617405 5 N pz 392 2.385325 16 N s 97 2.301250 4 C s 218 -2.234602 8 C px 130 -2.096091 5 N s 388 -2.065818 16 N s 220 2.049578 8 C pz Vector 477 Occ=0.000000D+00 E= 5.238575D+00 MO Center= 9.6D-01, 1.3D-01, 8.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 6.419915 8 C s 242 -3.109109 9 C s 330 3.124309 14 C s 392 2.779765 16 N s 97 -2.761418 4 C s 388 -2.252767 16 N s 214 -1.689509 8 C px 285 -1.672829 11 C s 215 -1.656273 8 C py 209 -1.634302 8 C s Vector 478 Occ=0.000000D+00 E= 5.257880D+00 MO Center= -2.1D+00, -7.4D-01, 6.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.971344 4 C s 330 -1.651824 14 C s 98 -1.514789 4 C px 71 -1.391373 3 C pz 188 -1.392232 7 O s 281 1.297333 11 C s 10 1.131321 1 C s 43 -1.009540 2 O s 216 1.000166 8 C pz 131 -0.993554 5 N px Vector 479 Occ=0.000000D+00 E= 5.418303D+00 MO Center= 2.3D+00, 8.4D-01, -1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 403 3.370701 16 N dxy 330 3.010301 14 C s 285 1.819222 11 C s 126 -1.748729 5 N s 281 -1.577786 11 C s 397 -1.518185 16 N dxy 256 -1.298458 9 C dxx 389 -1.210961 16 N px 394 1.196113 16 N py 388 1.183970 16 N s Vector 480 Occ=0.000000D+00 E= 5.474643D+00 MO Center= -9.1D-01, 2.3D-01, 1.4D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.450572 5 N s 68 -5.884855 3 C s 330 5.022738 14 C s 100 -4.353439 4 C pz 281 -4.180751 11 C s 130 -3.927289 5 N s 122 -2.874542 5 N s 143 -2.260364 5 N dyy 111 -1.977335 4 C dxx 388 -1.823659 16 N s Vector 481 Occ=0.000000D+00 E= 5.531531D+00 MO Center= -1.7D+00, -5.1D-01, -6.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.506888 3 C s 330 -5.402155 14 C s 281 4.565408 11 C s 97 -3.293480 4 C s 242 -2.714130 9 C s 100 2.213745 4 C pz 142 1.368717 5 N dxz 129 1.259485 5 N pz 99 1.236458 4 C py 326 1.209150 14 C s Vector 482 Occ=0.000000D+00 E= 5.553049D+00 MO Center= -7.2D-01, 2.5D-01, 1.2D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -3.869253 5 N s 100 3.826388 4 C pz 129 2.910436 5 N pz 213 2.924639 8 C s 130 -2.769386 5 N s 285 2.275186 11 C s 98 -2.205613 4 C px 246 1.951715 9 C s 93 1.857664 4 C s 68 1.811910 3 C s Vector 483 Occ=0.000000D+00 E= 5.563198D+00 MO Center= -1.2D+00, -4.2D-01, -8.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 5.953788 14 C s 285 -2.683515 11 C s 71 2.664120 3 C pz 72 2.501211 3 C s 101 2.182953 4 C s 10 1.866121 1 C s 43 -1.714984 2 O s 388 -1.667979 16 N s 213 1.440779 8 C s 333 1.277724 14 C pz Vector 484 Occ=0.000000D+00 E= 5.620187D+00 MO Center= 1.4D+00, 2.3D-01, -9.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.200587 5 N s 388 -4.071793 16 N s 281 -3.771316 11 C s 244 3.056324 9 C py 100 -2.991690 4 C pz 242 2.961841 9 C s 389 2.395503 16 N px 405 2.155180 16 N dyy 213 -2.090424 8 C s 243 1.962533 9 C px Vector 485 Occ=0.000000D+00 E= 5.656324D+00 MO Center= -3.6D-01, 1.7D-01, 1.6D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.738057 8 C s 330 3.532537 14 C s 142 -2.817759 5 N dxz 242 -2.701808 9 C s 126 2.500177 5 N s 68 -2.218801 3 C s 97 -1.925042 4 C s 209 -1.913192 8 C s 479 -1.856151 19 O s 71 1.846269 3 C pz Vector 486 Occ=0.000000D+00 E= 5.755331D+00 MO Center= 7.1D-01, 1.5D-01, 1.5D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.628658 8 C s 97 -2.956866 4 C s 113 2.890055 4 C dxz 475 -2.007700 19 O s 68 1.972065 3 C s 142 1.924255 5 N dxz 116 1.563014 4 C dzz 392 -1.539667 16 N s 472 -1.317743 19 O px 64 -1.237952 3 C s Vector 487 Occ=0.000000D+00 E= 5.852459D+00 MO Center= -2.1D+00, -9.3D-01, -2.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.767678 4 C s 213 -3.294111 8 C s 69 -2.487205 3 C px 39 -2.286176 2 O s 281 1.944076 11 C s 100 -1.766374 4 C pz 242 1.699754 9 C s 70 -1.582080 3 C py 126 1.367589 5 N s 72 1.300889 3 C s Vector 488 Occ=0.000000D+00 E= 5.974360D+00 MO Center= 1.1D+00, 7.6D-02, 1.2D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.695173 4 C pz 68 1.639913 3 C s 474 -1.631211 19 O pz 213 1.556120 8 C s 281 1.533006 11 C s 216 -1.417652 8 C pz 330 -1.403785 14 C s 285 1.365029 11 C s 126 -1.249497 5 N s 556 1.153581 26 H s Vector 489 Occ=0.000000D+00 E= 5.995051D+00 MO Center= -1.7D+00, 2.0D-01, -1.8D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 6.534518 14 C s 68 -4.298674 3 C s 281 -3.755829 11 C s 97 3.164104 4 C s 69 -2.804919 3 C px 326 -1.985753 14 C s 70 -1.905584 3 C py 242 1.904373 9 C s 332 1.875610 14 C py 100 -1.772938 4 C pz Vector 490 Occ=0.000000D+00 E= 6.076235D+00 MO Center= -6.7D-01, 4.2D-01, 2.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 1.974350 5 N dxz 213 -1.868116 8 C s 125 1.822576 5 N pz 111 -1.530007 4 C dxx 96 1.478676 4 C pz 113 -1.481329 4 C dxz 154 1.358920 6 O pz 126 -1.234314 5 N s 87 1.158805 3 C dzz 100 1.147898 4 C pz Vector 491 Occ=0.000000D+00 E= 6.137394D+00 MO Center= 3.0D+00, 6.8D-01, -1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 4.014455 16 N s 242 -3.206367 9 C s 392 -2.710809 16 N s 405 -2.132600 16 N dyy 384 -2.022908 16 N s 415 -1.417382 17 O py 259 1.344020 9 C dyy 213 1.225828 8 C s 263 -1.231941 10 H s 443 -1.200902 18 O px Vector 492 Occ=0.000000D+00 E= 6.286199D+00 MO Center= -1.7D+00, 3.0D-01, 2.2D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 1.974609 5 N px 181 1.894863 7 O px 140 -1.455186 5 N dxx 198 1.451675 7 O dxx 113 1.379858 4 C dxz 142 1.231073 5 N dxz 213 1.107352 8 C s 188 1.078476 7 O s 177 -1.053221 7 O px 71 -0.783210 3 C pz Vector 493 Occ=0.000000D+00 E= 6.352284D+00 MO Center= 3.1D+00, 8.0D-01, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 386 2.207297 16 N py 390 1.529024 16 N py 415 1.523681 17 O py 421 -1.485775 17 O s 403 1.268435 16 N dxy 434 -1.250638 17 O dyy 450 1.158686 18 O s 461 -1.146383 18 O dxy 443 -1.002904 18 O px 444 0.989776 18 O py Vector 494 Occ=0.000000D+00 E= 6.746980D+00 MO Center= 3.4D+00, 2.9D-01, -1.3D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.681744 8 C s 281 -2.209363 11 C s 458 1.464859 18 O dyz 330 1.223288 14 C s 245 -1.069007 9 C pz 285 -0.948159 11 C s 216 -0.801038 8 C pz 464 -0.752624 18 O dyz 456 0.682670 18 O dxz 101 0.662984 4 C s Vector 495 Occ=0.000000D+00 E= 6.799886D+00 MO Center= 3.0D+00, 1.2D+00, -1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 427 1.381887 17 O dxz 285 1.281085 11 C s 101 -1.068094 4 C s 456 0.957115 18 O dxz 281 0.949434 11 C s 330 -0.928142 14 C s 72 -0.804772 3 C s 283 0.762952 11 C py 433 -0.731834 17 O dxz 220 0.655912 8 C pz Vector 496 Occ=0.000000D+00 E= 6.820738D+00 MO Center= 3.3D+00, 1.4D-02, -1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 2.666690 16 N s 243 -1.862072 9 C px 390 -1.337777 16 N py 450 -1.336790 18 O s 247 -1.180948 9 C px 242 -1.071576 9 C s 417 1.045477 17 O s 455 -1.021897 18 O dxy 130 1.013197 5 N s 388 0.949232 16 N s Vector 497 Occ=0.000000D+00 E= 6.851517D+00 MO Center= -9.5D-01, 3.3D-01, 2.0D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 1.953588 9 C s 392 -1.783900 16 N s 281 -1.479754 11 C s 100 -1.456126 4 C pz 126 1.265789 5 N s 196 -1.263778 7 O dyz 68 -1.229119 3 C s 247 1.040977 9 C px 388 -0.984598 16 N s 213 -0.959527 8 C s Vector 498 Occ=0.000000D+00 E= 6.863527D+00 MO Center= 2.1D+00, 1.4D+00, -5.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.980917 9 C s 281 -3.712598 11 C s 330 3.687786 14 C s 244 2.468729 9 C py 388 -2.459739 16 N s 68 -2.079499 3 C s 392 -2.083122 16 N s 238 -1.806787 9 C s 213 -1.574722 8 C s 389 1.349691 16 N px Vector 499 Occ=0.000000D+00 E= 6.872180D+00 MO Center= 4.5D-02, 5.5D-01, 1.9D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.246662 9 C s 130 -2.033407 5 N s 285 1.578801 11 C s 246 1.236261 9 C s 244 1.099827 9 C py 75 0.941826 3 C pz 216 0.919386 8 C pz 126 -0.904779 5 N s 388 -0.866356 16 N s 97 0.769661 4 C s Vector 500 Occ=0.000000D+00 E= 6.908614D+00 MO Center= -2.2D+00, 2.1D-01, 2.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.511559 8 C s 330 2.386046 14 C s 130 -2.006956 5 N s 68 -1.757318 3 C s 98 -1.459054 4 C px 242 -1.338705 9 C s 97 1.049500 4 C s 104 1.015355 4 C pz 127 0.996960 5 N px 281 -0.926700 11 C s Vector 501 Occ=0.000000D+00 E= 6.945178D+00 MO Center= 1.8D+00, 6.1D-01, -1.5D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.158924 8 C s 281 -1.836988 11 C s 285 -1.556765 11 C s 245 -1.028824 9 C pz 101 0.975202 4 C s 216 -0.951673 8 C pz 456 0.919723 18 O dxz 429 -0.912971 17 O dyz 246 -0.763986 9 C s 72 0.756449 3 C s Vector 502 Occ=0.000000D+00 E= 6.946613D+00 MO Center= -3.1D-01, 1.9D-01, -2.1D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 371 -1.073535 15 O dyz 68 0.999351 3 C s 285 0.997608 11 C s 369 -0.907986 15 O dxz 213 0.872548 8 C s 97 -0.851641 4 C s 242 -0.815808 9 C s 101 -0.670678 4 C s 377 0.671951 15 O dyz 456 0.651702 18 O dxz Vector 503 Occ=0.000000D+00 E= 6.972605D+00 MO Center= 2.7D+00, 1.1D+00, -1.2D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.411990 11 C s 213 -1.803491 8 C s 330 -1.654360 14 C s 429 1.534489 17 O dyz 435 -1.079157 17 O dyz 285 1.026003 11 C s 284 0.839835 11 C pz 458 -0.833259 18 O dyz 246 0.710723 9 C s 101 -0.682896 4 C s Vector 504 Occ=0.000000D+00 E= 6.991777D+00 MO Center= -3.1D-01, 3.5D-01, 2.3D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 1.201596 14 C s 242 1.016060 9 C s 164 -0.900183 6 O dxy 213 -0.867751 8 C s 68 -0.838852 3 C s 167 -0.804195 6 O dyz 193 -0.714230 7 O dxy 244 0.682834 9 C py 487 -0.673812 19 O dyz 196 0.641835 7 O dyz Vector 505 Occ=0.000000D+00 E= 7.016539D+00 MO Center= -6.4D-01, 2.7D-01, 2.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.828206 4 C s 281 -1.778940 11 C s 213 -1.292267 8 C s 68 -1.174524 3 C s 330 1.131059 14 C s 193 1.065843 7 O dxy 285 -0.889780 11 C s 100 -0.868978 4 C pz 246 -0.863739 9 C s 75 -0.761637 3 C pz Vector 506 Occ=0.000000D+00 E= 7.027939D+00 MO Center= 4.1D-01, 4.4D-01, 1.6D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 1.497337 8 C s 98 -1.095692 4 C px 167 -1.064316 6 O dyz 214 -1.043170 8 C px 193 0.886649 7 O dxy 97 -0.792427 4 C s 390 0.753332 16 N py 71 -0.726386 3 C pz 99 -0.719872 4 C py 173 0.689819 6 O dyz Vector 507 Occ=0.000000D+00 E= 7.047009D+00 MO Center= 2.3D+00, 6.2D-01, -4.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 4.543224 9 C s 213 -3.340101 8 C s 244 1.810382 9 C py 388 -1.707276 16 N s 98 1.551824 4 C px 330 1.338350 14 C s 97 1.210527 4 C s 238 -1.176309 9 C s 126 1.065462 5 N s 214 0.974729 8 C px Vector 508 Occ=0.000000D+00 E= 7.069507D+00 MO Center= -7.0D-01, -2.7D-02, 1.2D+00, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 2.154490 14 C s 281 -1.929984 11 C s 68 -1.377784 3 C s 97 1.239723 4 C s 213 -0.955814 8 C s 39 -0.867747 2 O s 155 0.848970 6 O s 247 0.833959 9 C px 126 -0.806213 5 N s 164 0.781427 6 O dxy Vector 509 Occ=0.000000D+00 E= 7.073858D+00 MO Center= -1.4D+00, -2.3D-02, -8.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.396978 3 C s 213 -1.856762 8 C s 242 -1.822359 9 C s 10 1.468808 1 C s 98 1.060348 4 C px 330 -1.061160 14 C s 130 0.932515 5 N s 43 -0.889712 2 O s 332 -0.839115 14 C py 97 -0.751027 4 C s Vector 510 Occ=0.000000D+00 E= 7.085161D+00 MO Center= -1.6D+00, -3.2D-01, 7.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 2.956474 14 C s 281 -2.114711 11 C s 213 -1.131211 8 C s 68 -0.883729 3 C s 326 -0.847754 14 C s 71 0.828285 3 C pz 194 0.773884 7 O dxz 242 0.772948 9 C s 48 0.676211 2 O dxy 284 -0.638244 11 C pz Vector 511 Occ=0.000000D+00 E= 7.098681D+00 MO Center= -1.8D+00, -7.5D-01, 5.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 3.802763 14 C s 39 -2.343491 2 O s 213 2.251709 8 C s 281 -1.668612 11 C s 326 -1.435011 14 C s 126 1.115291 5 N s 49 0.967703 2 O dxz 87 0.917953 3 C dzz 97 -0.873026 4 C s 347 -0.863985 14 C dyy Vector 512 Occ=0.000000D+00 E= 7.112433D+00 MO Center= -1.5D+00, -4.9D-01, 8.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 2.923882 14 C s 39 1.720200 2 O s 97 -1.647073 4 C s 71 1.621264 3 C pz 213 1.215623 8 C s 43 1.175988 2 O s 281 -1.131263 11 C s 333 0.936258 14 C pz 40 0.929800 2 O px 69 0.823855 3 C px Vector 513 Occ=0.000000D+00 E= 7.133542D+00 MO Center= 9.5D-01, -5.6D-03, 1.1D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.030173 8 C s 97 -1.830664 4 C s 215 -1.758678 8 C py 100 1.420719 4 C pz 126 -1.379492 5 N s 242 -1.101824 9 C s 281 1.037487 11 C s 484 0.981396 19 O dxy 39 -0.922471 2 O s 68 0.903103 3 C s Vector 514 Occ=0.000000D+00 E= 7.164311D+00 MO Center= 3.1D-01, 4.5D-02, -1.0D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.759678 9 C s 213 -2.377622 8 C s 97 2.204631 4 C s 68 -1.618247 3 C s 392 1.570429 16 N s 243 -1.198470 9 C px 71 -0.995578 3 C pz 238 -0.999466 9 C s 389 -0.984546 16 N px 426 0.950223 17 O dxy Vector 515 Occ=0.000000D+00 E= 7.173977D+00 MO Center= -1.2D+00, 1.7D-01, -1.9D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.991643 3 C s 330 -2.736567 14 C s 281 1.837469 11 C s 97 -1.687929 4 C s 359 1.632485 15 O s 100 1.604992 4 C pz 332 -1.285895 14 C py 70 1.258274 3 C py 242 -1.227509 9 C s 69 1.192266 3 C px Vector 516 Occ=0.000000D+00 E= 7.182905D+00 MO Center= 1.2D-01, -7.3D-03, -1.0D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.484519 9 C s 281 -2.591095 11 C s 213 -2.433237 8 C s 330 2.084442 14 C s 285 1.442306 11 C s 243 -1.194414 9 C px 39 -1.145853 2 O s 101 -1.148273 4 C s 332 1.149882 14 C py 238 -1.106404 9 C s Vector 517 Occ=0.000000D+00 E= 7.263150D+00 MO Center= -8.0D-01, 2.9D-01, 2.2D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.561241 5 N s 330 5.245010 14 C s 281 -4.114952 11 C s 100 -3.741183 4 C pz 68 -3.448310 3 C s 130 2.725450 5 N s 129 -2.527140 5 N pz 475 2.091392 19 O s 242 1.983343 9 C s 71 1.719209 3 C pz Vector 518 Occ=0.000000D+00 E= 7.301721D+00 MO Center= -1.1D+00, 1.1D-01, -1.4D+00, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.302347 15 O s 475 2.846985 19 O s 285 -1.886965 11 C s 281 -1.708072 11 C s 368 1.592318 15 O dxy 362 1.500878 15 O pz 331 1.430736 14 C px 546 -1.365173 25 H s 374 -1.358247 15 O dxy 246 -1.276045 9 C s Vector 519 Occ=0.000000D+00 E= 7.323889D+00 MO Center= 7.0D-01, 8.5D-02, 1.1D+00, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 4.069708 19 O s 130 -2.978051 5 N s 359 -2.010215 15 O s 388 1.957305 16 N s 97 1.887228 4 C s 155 -1.690462 6 O s 102 -1.643529 4 C px 129 1.527677 5 N pz 243 -1.364555 9 C px 392 -1.332600 16 N s Vector 520 Occ=0.000000D+00 E= 7.375132D+00 MO Center= 3.4D-01, 1.7D-01, 1.3D+00, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 3.996189 19 O s 213 -3.443037 8 C s 155 2.984643 6 O s 359 -2.332595 15 O s 242 1.896651 9 C s 476 -1.618874 19 O px 556 -1.492827 26 H s 330 1.462485 14 C s 126 -1.376327 5 N s 216 -1.345575 8 C pz Vector 521 Occ=0.000000D+00 E= 7.384381D+00 MO Center= 2.8D+00, 1.6D+00, -1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 5.538066 17 O s 242 -4.721028 9 C s 390 -3.927095 16 N py 419 -2.651700 17 O py 243 -1.911593 9 C px 247 -1.774543 9 C px 421 1.525086 17 O s 394 -1.502724 16 N py 446 -1.466461 18 O s 450 -1.469561 18 O s Vector 522 Occ=0.000000D+00 E= 7.418252D+00 MO Center= 1.8D+00, -1.0D-01, -6.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 4.292276 18 O s 330 -3.555384 14 C s 389 -2.831856 16 N px 242 -2.683661 9 C s 392 2.153220 16 N s 97 -1.608261 4 C s 247 -1.552458 9 C px 448 1.522835 18 O py 447 -1.512833 18 O px 98 -1.500034 4 C px Vector 523 Occ=0.000000D+00 E= 7.439690D+00 MO Center= -7.7D-01, -6.5D-01, 2.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 2.887966 11 C s 446 2.544237 18 O s 39 -2.150832 2 O s 101 -2.152906 4 C s 246 2.014193 9 C s 72 -1.822467 3 C s 242 -1.777393 9 C s 281 1.775234 11 C s 389 -1.463728 16 N px 57 1.244444 2 O dyz Vector 524 Occ=0.000000D+00 E= 7.485015D+00 MO Center= -2.0D+00, 7.5D-02, 2.0D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.395558 7 O s 68 5.224963 3 C s 127 -4.778112 5 N px 100 4.108974 4 C pz 185 -2.421588 7 O px 130 -2.197124 5 N s 39 2.173268 2 O s 155 2.126559 6 O s 69 2.094415 3 C px 98 2.063258 4 C px Vector 525 Occ=0.000000D+00 E= 7.509954D+00 MO Center= -1.5D+00, 3.2D-01, -1.3D+00, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 2.333734 11 C s 130 -1.757849 5 N s 546 -1.594106 25 H s 363 -1.494711 15 O s 101 -1.465084 4 C s 360 -1.461552 15 O px 375 -1.439162 15 O dxz 246 1.412157 9 C s 369 1.417341 15 O dxz 102 -1.364604 4 C px Vector 526 Occ=0.000000D+00 E= 7.516528D+00 MO Center= -6.4D-01, 4.3D-01, 1.4D+00, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 2.900072 5 N s 213 -2.609544 8 C s 155 2.503876 6 O s 98 2.151302 4 C px 129 -2.026286 5 N pz 75 -1.589200 3 C pz 171 1.492745 6 O dxz 281 -1.439126 11 C s 156 -1.425367 6 O px 165 -1.401392 6 O dxz Vector 527 Occ=0.000000D+00 E= 7.580095D+00 MO Center= 6.7D-01, -3.1D-01, 1.2D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 478 2.124895 19 O pz 479 -1.976365 19 O s 97 1.836085 4 C s 249 -1.806388 9 C pz 556 -1.770154 26 H s 491 -1.722415 19 O dxz 102 1.489854 4 C px 485 1.482538 19 O dxz 209 1.386485 8 C s 281 1.238366 11 C s Vector 528 Occ=0.000000D+00 E= 7.586753D+00 MO Center= -1.5D+00, -1.0D+00, 2.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.721345 8 C s 97 -3.010210 4 C s 330 -2.970987 14 C s 68 2.683348 3 C s 69 2.639504 3 C px 242 -2.180238 9 C s 100 2.079024 4 C pz 39 1.885527 2 O s 41 1.894861 2 O py 64 -1.803871 3 C s Vector 529 Occ=0.000000D+00 E= 8.792278D+00 MO Center= -1.0D+00, -3.3D-01, 1.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.897628 4 C s 68 4.797253 3 C s 64 4.212972 3 C s 93 3.993361 4 C s 10 3.164891 1 C s 213 -2.656863 8 C s 76 -2.156621 3 C dxx 79 -2.165715 3 C dyy 81 -2.166276 3 C dzz 105 -2.028053 4 C dxx Vector 530 Occ=0.000000D+00 E= 8.856443D+00 MO Center= -2.0D+00, -2.1D+00, 5.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.408682 1 C s 6 4.832223 1 C s 24 -3.197273 1 C dxx 27 -3.098702 1 C dyy 29 -3.084549 1 C dzz 21 -2.998180 1 C dyy 23 -3.005108 1 C dzz 18 -2.983116 1 C dxx 43 -2.034724 2 O s 68 -1.953382 3 C s Vector 531 Occ=0.000000D+00 E= 8.872973D+00 MO Center= 3.3D-01, 4.8D-02, -1.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 8.464452 9 C s 281 -6.871907 11 C s 330 -3.282910 14 C s 277 -3.166504 11 C s 97 2.774946 4 C s 238 2.726288 9 C s 326 -2.660441 14 C s 259 -2.346460 9 C dyy 256 -2.184582 9 C dxx 261 -2.110966 9 C dzz Vector 532 Occ=0.000000D+00 E= 8.880851D+00 MO Center= 1.2D-01, 2.1D-01, -1.0D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 8.333633 8 C s 281 -8.095506 11 C s 330 8.012817 14 C s 97 -3.919873 4 C s 277 -3.052771 11 C s 242 -2.624603 9 C s 300 2.405738 11 C dzz 298 2.172468 11 C dyy 295 2.135297 11 C dxx 230 -2.059209 8 C dyy Vector 533 Occ=0.000000D+00 E= 8.895291D+00 MO Center= 1.8D-01, -5.2D-02, -4.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 7.200318 9 C s 213 -4.902828 8 C s 330 4.516297 14 C s 238 3.002349 9 C s 326 2.923687 14 C s 130 2.737201 5 N s 97 -2.657119 4 C s 93 -2.567662 4 C s 259 -2.140820 9 C dyy 256 -2.080662 9 C dxx Vector 534 Occ=0.000000D+00 E= 8.914893D+00 MO Center= 8.0D-01, 3.8D-01, -2.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 7.034172 8 C s 242 4.309670 9 C s 209 4.162368 8 C s 277 3.211318 11 C s 281 2.762781 11 C s 238 2.549148 9 C s 226 -2.426572 8 C dzz 230 -2.429445 8 C dyy 221 -2.411487 8 C dxx 224 -2.417848 8 C dyy Vector 535 Occ=0.000000D+00 E= 9.019156D+00 MO Center= -9.2D-01, -2.3D-01, -3.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.514988 3 C s 97 -8.429350 4 C s 330 -8.248030 14 C s 281 3.826758 11 C s 242 -3.617939 9 C s 64 3.081381 3 C s 213 3.067290 8 C s 93 -2.574538 4 C s 85 -2.367049 3 C dyy 82 -2.335825 3 C dxx Vector 536 Occ=0.000000D+00 E= 1.274252D+01 MO Center= 2.7D+00, 6.1D-01, -1.1D+00, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 7.612730 16 N s 384 6.665168 16 N s 396 -3.235704 16 N dxx 399 -3.225032 16 N dyy 401 -3.236809 16 N dzz 407 -2.762422 16 N dzz 402 -2.737763 16 N dxx 405 -2.695770 16 N dyy 392 -2.675151 16 N s 380 -1.855086 16 N s Vector 537 Occ=0.000000D+00 E= 1.285797D+01 MO Center= -1.1D+00, 3.3D-01, 2.0D+00, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.346617 5 N s 122 6.534461 5 N s 134 -3.223737 5 N dxx 137 -3.237031 5 N dyy 139 -3.237399 5 N dzz 101 2.947368 4 C s 140 -2.865082 5 N dxx 143 -2.833206 5 N dyy 285 -2.766180 11 C s 145 -2.747612 5 N dzz Vector 538 Occ=0.000000D+00 E= 1.775955D+01 MO Center= 3.2D+00, 7.4D-01, -1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 442 5.581003 18 O s 413 5.060889 17 O s 446 5.058989 18 O s 417 4.831062 17 O s 392 4.776222 16 N s 450 -3.901212 18 O s 421 -3.216117 17 O s 454 -2.435394 18 O dxx 457 -2.435816 18 O dyy 459 -2.428738 18 O dzz Vector 539 Occ=0.000000D+00 E= 1.785259D+01 MO Center= -1.5D+00, 2.1D-01, -1.6D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 355 6.704244 15 O s 359 5.777966 15 O s 363 -3.149762 15 O s 330 -2.921187 14 C s 367 -2.905035 15 O dxx 370 -2.906233 15 O dyy 372 -2.905057 15 O dzz 130 -2.522681 5 N s 373 -2.438226 15 O dxx 376 -2.437650 15 O dyy Vector 540 Occ=0.000000D+00 E= 1.788769D+01 MO Center= -8.0D-01, 2.4D-01, 1.1D+00, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 6.157530 5 N s 155 4.438842 6 O s 151 4.389937 6 O s 159 -4.244689 6 O s 355 3.488482 15 O s 359 3.447880 15 O s 180 3.279816 7 O s 285 3.115913 11 C s 471 -3.109933 19 O s 184 3.026978 7 O s Vector 541 Occ=0.000000D+00 E= 1.793793D+01 MO Center= -3.7D-01, -5.1D-01, 9.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 5.323836 19 O s 471 5.210190 19 O s 39 4.892084 2 O s 35 4.686530 2 O s 188 -3.089508 7 O s 180 2.431095 7 O s 184 2.401698 7 O s 483 -2.336290 19 O dxx 486 -2.336298 19 O dyy 488 -2.325699 19 O dzz Vector 542 Occ=0.000000D+00 E= 1.796395D+01 MO Center= -1.1D+00, -3.9D-01, 9.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -5.825354 5 N s 39 5.542190 2 O s 35 4.993007 2 O s 72 3.673857 3 C s 184 -3.248886 7 O s 155 -3.220608 6 O s 188 3.157656 7 O s 151 -3.085520 6 O s 285 -3.059175 11 C s 471 -2.967244 19 O s Vector 543 Occ=0.000000D+00 E= 1.799441D+01 MO Center= 2.9D+00, 8.1D-01, -1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 450 7.752236 18 O s 421 -6.848240 17 O s 417 5.860345 17 O s 446 -5.641694 18 O s 394 5.250748 16 N py 413 5.232495 17 O s 442 -4.841577 18 O s 285 3.489662 11 C s 392 -3.103529 16 N s 247 2.846756 9 C px Vector 544 Occ=0.000000D+00 E= 1.806971D+01 MO Center= -1.3D+00, 3.9D-01, 2.5D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.650770 7 O s 159 -6.664374 6 O s 184 -6.258099 7 O s 155 5.650755 6 O s 131 5.331797 5 N px 180 -5.283821 7 O s 151 4.679239 6 O s 192 2.416285 7 O dxx 195 2.404656 7 O dyy 197 2.402381 7 O dzz Vector 545 Occ=0.000000D+00 E= 3.545466D+01 MO Center= -1.9D+00, -2.0D+00, 4.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.855483 1 C s 2 -4.155095 1 C s 6 4.057931 1 C s 24 -3.394886 1 C dxx 27 -3.286339 1 C dyy 29 -3.208299 1 C dzz 18 -2.554414 1 C dxx 21 -2.548248 1 C dyy 23 -2.559012 1 C dzz 1 2.324094 1 C s Vector 546 Occ=0.000000D+00 E= 3.561022D+01 MO Center= -5.6D-01, -2.7D-01, -4.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.868947 9 C s 10 5.071211 1 C s 97 4.618979 4 C s 330 4.308063 14 C s 277 3.502114 11 C s 281 3.219244 11 C s 64 3.165435 3 C s 68 2.713157 3 C s 93 2.658559 4 C s 285 -2.434223 11 C s Vector 547 Occ=0.000000D+00 E= 3.599568D+01 MO Center= -1.6D-01, 1.1D-01, -1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.494723 11 C s 330 -4.724511 14 C s 68 -3.983438 3 C s 213 -3.741215 8 C s 277 3.750414 11 C s 273 -3.284235 11 C s 242 3.052363 9 C s 64 -2.773681 3 C s 300 -2.586019 11 C dzz 295 -2.350986 11 C dxx Vector 548 Occ=0.000000D+00 E= 3.612201D+01 MO Center= 6.1D-01, 1.9D-02, -7.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 10.588206 9 C s 281 -5.065421 11 C s 330 -4.641630 14 C s 213 3.619834 8 C s 234 -3.477309 9 C s 238 3.491907 9 C s 97 -3.105015 4 C s 256 -2.939559 9 C dxx 68 2.878223 3 C s 259 -2.808582 9 C dyy Vector 549 Occ=0.000000D+00 E= 3.624100D+01 MO Center= -6.4D-01, -1.8D-01, -5.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 8.450071 14 C s 97 -6.447446 4 C s 213 4.153842 8 C s 326 3.578262 14 C s 93 -3.210811 4 C s 322 -3.175026 14 C s 89 2.851830 4 C s 130 2.508407 5 N s 344 -2.463954 14 C dxx 68 -2.369696 3 C s Vector 550 Occ=0.000000D+00 E= 3.644156D+01 MO Center= 5.2D-01, 3.3D-01, 4.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 10.169138 8 C s 209 4.619032 8 C s 205 -4.107781 8 C s 68 -3.780178 3 C s 232 -3.289160 8 C dzz 227 -3.185669 8 C dxx 230 -2.851732 8 C dyy 224 -2.588409 8 C dyy 221 -2.553076 8 C dxx 226 -2.526876 8 C dzz Vector 551 Occ=0.000000D+00 E= 3.668408D+01 MO Center= -3.4D-01, -9.1D-02, -2.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -7.509739 4 C s 68 6.980617 3 C s 242 -6.155505 9 C s 330 -3.980744 14 C s 281 3.770083 11 C s 213 2.926578 8 C s 64 2.900340 3 C s 60 -2.744935 3 C s 93 -2.516067 4 C s 89 2.454956 4 C s Vector 552 Occ=0.000000D+00 E= 5.095398D+01 MO Center= 2.6D+00, 6.1D-01, -9.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 8.497463 16 N s 384 5.189121 16 N s 380 -4.429423 16 N s 402 -2.869209 16 N dxx 407 -2.869377 16 N dzz 405 -2.677690 16 N dyy 392 -2.639068 16 N s 379 2.607265 16 N s 401 -2.611306 16 N dzz 396 -2.592244 16 N dxx Vector 553 Occ=0.000000D+00 E= 5.115899D+01 MO Center= -9.9D-01, 3.4D-01, 1.9D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.277445 5 N s 122 5.028338 5 N s 118 -4.439840 5 N s 101 3.289388 4 C s 130 -2.987636 5 N s 140 -2.969183 5 N dxx 143 -2.968388 5 N dyy 145 -2.890236 5 N dzz 72 2.792336 3 C s 137 -2.622707 5 N dyy Vector 554 Occ=0.000000D+00 E= 6.739486D+01 MO Center= 3.2D+00, 7.1D-01, -1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 5.529516 16 N s 446 5.127200 18 O s 417 4.767372 17 O s 450 -4.378971 18 O s 442 3.865101 18 O s 413 3.386592 17 O s 421 -3.311562 17 O s 438 -3.225177 18 O s 409 -2.859951 17 O s 242 -2.175351 9 C s Vector 555 Occ=0.000000D+00 E= 6.772968D+01 MO Center= -1.7D+00, 2.4D-01, -2.0D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 6.256277 15 O s 355 4.903585 15 O s 351 -4.047507 15 O s 363 -3.629420 15 O s 330 -3.606344 14 C s 130 -2.604807 5 N s 350 2.512622 15 O s 373 -2.381560 15 O dxx 376 -2.379488 15 O dyy 378 -2.384810 15 O dzz Vector 556 Occ=0.000000D+00 E= 6.789875D+01 MO Center= -1.1D+00, 2.6D-01, 1.6D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 8.118272 5 N s 155 4.809251 6 O s 159 -4.640328 6 O s 188 -4.147679 7 O s 184 4.100684 7 O s 285 3.583222 11 C s 151 3.201515 6 O s 101 -3.133165 4 C s 180 2.911451 7 O s 359 2.763739 15 O s Vector 557 Occ=0.000000D+00 E= 6.812835D+01 MO Center= 2.0D-01, 2.6D-02, 1.5D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.093877 7 O s 475 -5.850438 19 O s 184 -4.503256 7 O s 131 4.381341 5 N px 471 -3.875392 19 O s 159 -3.321558 6 O s 467 3.328201 19 O s 180 -2.666824 7 O s 479 2.540299 19 O s 176 2.330425 7 O s Vector 558 Occ=0.000000D+00 E= 6.824122D+01 MO Center= 2.4D+00, 7.2D-01, -6.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 450 -7.682584 18 O s 421 7.041271 17 O s 285 -5.622146 11 C s 417 -5.617751 17 O s 446 5.422645 18 O s 394 -5.289320 16 N py 101 3.759711 4 C s 159 3.702820 6 O s 72 3.449016 3 C s 246 -3.364082 9 C s Vector 559 Occ=0.000000D+00 E= 6.836009D+01 MO Center= 9.0D-02, 1.8D-02, 1.1D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.551565 6 O s 155 -4.901600 6 O s 39 4.244440 2 O s 450 4.002005 18 O s 475 -3.871710 19 O s 421 -3.616978 17 O s 130 -3.358135 5 N s 213 3.348361 8 C s 394 2.901612 16 N py 247 2.875385 9 C px Vector 560 Occ=0.000000D+00 E= 6.851994D+01 MO Center= -2.0D+00, -4.9D-01, 1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.880609 7 O s 39 6.097237 2 O s 184 -5.534027 7 O s 130 -3.974356 5 N s 131 3.958898 5 N px 159 -3.849262 6 O s 35 3.569551 2 O s 72 3.259000 3 C s 31 -3.117411 2 O s 155 3.040975 6 O s Final MO vectors ---------------- global array: alpha evecs[1:564,1:564], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 2 0.00000 0.00000 0.00004 0.00001 0.00000 -0.00001 3 -0.00000 0.00000 0.00007 0.00001 -0.00002 0.00001 4 -0.00001 -0.00000 0.00011 0.00002 -0.00001 0.00001 5 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 6 0.00024 0.00049 -0.00110 -0.00040 0.00110 -0.00014 7 -0.00000 -0.00003 -0.00047 -0.00006 0.00004 -0.00008 8 0.00005 0.00001 0.00021 -0.00010 0.00002 -0.00004 9 0.00000 0.00001 -0.00064 0.00003 0.00003 0.00001 10 -0.00073 -0.00155 0.00227 0.00157 -0.00493 0.00094 11 -0.00026 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0.00000 0.00000 center of mass -------------- x = 0.04337167 y = 0.04781955 z = 0.02829838 moments of inertia (a.u.) ------------------ 2997.494596657424 -786.031315104208 678.706955402275 -786.031315104208 5531.539025040604 101.199778948965 678.706955402275 101.199778948965 3995.443203538501 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -2.000000 -62.000000 -62.000000 122.000000 1 1 0 0 0.771957 0.385979 0.385979 0.000000 1 0 1 0 -1.572181 -0.786090 -0.786090 -0.000000 1 0 0 1 -3.411920 -1.705960 -1.705960 -0.000000 2 2 0 0 -124.839339 -904.145741 -904.145741 1683.452144 2 1 1 0 -4.153704 -214.198840 -214.198840 424.243975 2 1 0 1 12.279849 176.055645 176.055645 -339.831442 2 0 2 0 -77.332305 -248.169899 -248.169899 419.007493 2 0 1 1 -3.832130 29.764595 29.764595 -63.361320 2 0 0 2 -117.310023 -652.775420 -652.775420 1188.240817 Task times cpu: 11913.3s wall: 11947.5s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-116079.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 62 is plotted max element 0.24052214045665810 Task times cpu: 2.0s wall: 2.0s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-116079.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 63 is plotted max element 0.40979892060294415 Task times cpu: 2.0s wall: 2.1s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 1621 1621 6.46e+05 7921 4.72e+05 0 0 7.50e+04 number of processes/call 1.05e+00 2.80e+00 1.02e+00 0.00e+00 0.00e+00 bytes total: 4.40e+09 9.80e+08 2.25e+09 0.00e+00 0.00e+00 6.00e+05 bytes remote: 1.84e+09 8.22e+08 4.26e+08 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 8641928 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 24 51 current total bytes 0 0 maximum total bytes 186024 66512824 maximum total K-bytes 187 66513 maximum total M-bytes 1 67 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, 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. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 11917.7s wall: 11952.2s # MYMACHINENAME: Eric Bylaska - arrow6.emsl.pnl.gov :MYMACHINENAME