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 86023 ######################## # # NWChemJobId: 5afaf82049db98aecc7f3492 # # NWChem Input Generation (tnt_submit5) - The current time is Tue May 15 08:09:11 2018 # - adding tag homolumoresubmitjob:46726:homolumoresubmitjob osmiles:CN[C@H]([C@@H](c1ccccc1)O)C:osmiles to input deck. # # - pubchem_synonyms = ['Ephedrine', 'l-Ephedrine', '(-)-Ephedrine', '299-42-3', 'Ephedrin', 'Ephedrol', 'Mandrin', 'Sanedrine', 'Fedrin', '1-Sedrin', 'Biophedrin', 'Ephedral', 'Ephedremal', 'Ephedrital', 'Ephedrosan', 'Ephedrotal', 'Ephedsol', 'Ephendro # # - queue_number = 86023 # - mformula = C10H15N1O1 # - name = /srv/arrows/Projects/Work/homolumo-46726.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients} # - smiles = CN[C@H]([C@@H](c1ccccc1)O)C # - csmiles = CN[C@H]([C@@H](c1ccccc1)O)C # - InChI = InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 # - InChIKey = KWGRBVOPPLSCSI-WPRPVWTQSA-N # - pubchem_cid = 9294 # - pubchem_smiles = CC(C(C1=CC=CC=C1)O)NC # - pubchem_iupac = (1R,2S)-2-(methylamino)-1-phenylpropan-1-ol # - pubchem_synonym0 = Ephedrine # - 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 = 0 # - 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 # # # | # | # | # | # H __ H # __ _/ \_ _/ # \_ _/ _ \__ _/ # \_ _/ _/ \_ _/ # \__/ _/ \_ # | __/ | # | | | # | | | # | | | # | | | O ____ H # | | | # _ _ ___ / # _/ \_\___ _/ \_ / H H H # _/ \_ \__ __/ \__ | # __/ \_ _/ \_ / \ / # H \__/ \/_ _\_ \ / # | \\ \_ \ \ \ / # | __\ \_ \_\ | | # | \__ \_ \\ \ / # | \_\ \_ _ # | \ / \__ __/ \___ # H / \__ __/ \__ # H | N H # / # / # H _________ # |\__ | # | \__ | # | # | H # | H # # H # # # # # title "swnc: cb theory=dft xc=b3lyp formula=C10H15N1O1 charge=0 mult=1 machinejob:Shirky " #vtag= homolumoresubmitjob:46726:homolumoresubmitjob osmiles:CN[C@H]([C@@H](c1ccccc1)O)C:osmiles echo start dft-b3lyp-C10H15N1O1-86023 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz C -0.695864 0.956497 -1.853235 C -0.235629 -0.471986 -1.515508 C -0.536356 -0.852460 -0.046887 C 0.250546 -0.033618 0.967214 C -0.378394 0.724851 1.952453 C 0.364964 1.464660 2.869227 C 1.752571 1.448323 2.822421 C 2.393037 0.678685 1.855295 C 1.648607 -0.053728 0.939954 O -1.943782 -0.847558 0.198564 N -0.790804 -1.525198 -2.364478 C -0.514985 -1.415247 -3.789786 H -0.247388 1.686773 -1.179055 H -1.782954 1.051425 -1.793949 H -0.407881 1.227128 -2.867830 H 0.849529 -0.510987 -1.640513 H -0.256402 -1.900592 0.061299 H -1.456456 0.721503 2.025357 H -0.145413 2.046702 3.624829 H 2.330588 2.019728 3.535700 H 3.473573 0.645534 1.816663 H 2.164206 -0.656024 0.203038 H -2.274646 0.049476 0.091434 H -1.783954 -1.612601 -2.189781 H 0.564792 -1.420498 -3.951658 H -0.920976 -0.518699 -4.277495 H -0.925009 -2.286949 -4.299172 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 2.096000 2.096000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.576000 2.126000 2.096000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 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-C10H15N1O1-86023.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 45 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-C10H15N1O1-86023.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 46 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 86023 ######################## ================================================================================ 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 = we29676 program = /home/bylaska/bin/nwchem date = Tue May 15 08:19:03 2018 compiled = Sun_Jan_21_10:57:39_2018 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = 29635 ga revision = input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw prefix = dft-b3lyp-C10H15N1O1-86023. data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C10H15N1O1-86023.db status = startup nproc = 6 time left = -1s Memory information ------------------ heap = 62259200 doubles = 475.0 Mbytes stack = 62259197 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036797 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=C10H15N1O1 charge=0 mult=1 machinejob:Shirky -------------------------------------------------------------------------------- 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 -0.72238297 0.98137554 -1.84660079 2 C 6.0000 -0.26214797 -0.44710746 -1.50887379 3 C 6.0000 -0.56287497 -0.82758146 -0.04025279 4 C 6.0000 0.22402703 -0.00873946 0.97384821 5 C 6.0000 -0.40491297 0.74972954 1.95908721 6 C 6.0000 0.33844503 1.48953854 2.87586121 7 C 6.0000 1.72605203 1.47320154 2.82905521 8 C 6.0000 2.36651803 0.70356354 1.86192921 9 C 6.0000 1.62208803 -0.02884946 0.94658821 10 O 8.0000 -1.97030097 -0.82267946 0.20519821 11 N 7.0000 -0.81732297 -1.50031946 -2.35784379 12 C 6.0000 -0.54150397 -1.39036846 -3.78315179 13 H 1.0000 -0.27390697 1.71165154 -1.17242079 14 H 1.0000 -1.80947297 1.07630354 -1.78731479 15 H 1.0000 -0.43439997 1.25200654 -2.86119579 16 H 1.0000 0.82301003 -0.48610846 -1.63387879 17 H 1.0000 -0.28292097 -1.87571346 0.06793321 18 H 1.0000 -1.48297497 0.74638154 2.03199121 19 H 1.0000 -0.17193197 2.07158054 3.63146321 20 H 1.0000 2.30406903 2.04460654 3.54233421 21 H 1.0000 3.44705403 0.67041254 1.82329721 22 H 1.0000 2.13768703 -0.63114546 0.20967221 23 H 1.0000 -2.30116497 0.07435454 0.09806821 24 H 1.0000 -1.81047297 -1.58772246 -2.18314679 25 H 1.0000 0.53827303 -1.39561946 -3.94502379 26 H 1.0000 -0.94749497 -0.49382046 -4.27086079 27 H 1.0000 -0.95152797 -2.26207046 -4.29253779 Atomic Mass ----------- C 12.000000 O 15.994910 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 702.9522344126 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 0.0000000000 0.0000000000 XYZ format geometry ------------------- 27 geometry C -0.72238297 0.98137554 -1.84660079 C -0.26214797 -0.44710746 -1.50887379 C -0.56287497 -0.82758146 -0.04025279 C 0.22402703 -0.00873946 0.97384821 C -0.40491297 0.74972954 1.95908721 C 0.33844503 1.48953854 2.87586121 C 1.72605203 1.47320154 2.82905521 C 2.36651803 0.70356354 1.86192921 C 1.62208803 -0.02884946 0.94658821 O -1.97030097 -0.82267946 0.20519821 N -0.81732297 -1.50031946 -2.35784379 C -0.54150397 -1.39036846 -3.78315179 H -0.27390697 1.71165154 -1.17242079 H -1.80947297 1.07630354 -1.78731479 H -0.43439997 1.25200654 -2.86119579 H 0.82301003 -0.48610846 -1.63387879 H -0.28292097 -1.87571346 0.06793321 H -1.48297497 0.74638154 2.03199121 H -0.17193197 2.07158054 3.63146321 H 2.30406903 2.04460654 3.54233421 H 3.44705403 0.67041254 1.82329721 H 2.13768703 -0.63114546 0.20967221 H -2.30116497 0.07435454 0.09806821 H -1.81047297 -1.58772246 -2.18314679 H 0.53827303 -1.39561946 -3.94502379 H -0.94749497 -0.49382046 -4.27086079 H -0.95152797 -2.26207046 -4.29253779 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 C | 2.90701 | 1.53832 3 C | 2 C | 2.92269 | 1.54662 4 C | 3 C | 2.87718 | 1.52254 5 C | 4 C | 2.63313 | 1.39339 6 C | 5 C | 2.63234 | 1.39297 7 C | 6 C | 2.62387 | 1.38849 8 C | 7 C | 2.63064 | 1.39207 9 C | 4 C | 2.64273 | 1.39847 9 C | 8 C | 2.62424 | 1.38869 10 O | 3 C | 2.69981 | 1.42868 11 N | 2 C | 2.76328 | 1.46227 12 C | 11 N | 2.75127 | 1.45591 13 H | 1 C | 2.06054 | 1.09039 14 H | 1 C | 2.06516 | 1.09284 15 H | 1 C | 2.05761 | 1.08884 16 H | 2 C | 2.06553 | 1.09303 17 H | 3 C | 2.06029 | 1.09026 18 H | 5 C | 2.04190 | 1.08053 19 H | 6 C | 2.04422 | 1.08175 20 H | 7 C | 2.04350 | 1.08138 21 H | 8 C | 2.04418 | 1.08173 22 H | 9 C | 2.04549 | 1.08243 23 H | 10 O | 1.81809 | 0.96209 24 H | 11 N | 1.91274 | 1.01218 25 H | 12 C | 2.06331 | 1.09186 26 H | 12 C | 2.07568 | 1.09840 27 H | 12 C | 2.05924 | 1.08971 ------------------------------------------------------------------------------ number of included internuclear distances: 27 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 C | 1 C | 13 H | 111.29 2 C | 1 C | 14 H | 111.49 2 C | 1 C | 15 H | 110.87 13 H | 1 C | 14 H | 108.51 13 H | 1 C | 15 H | 107.51 14 H | 1 C | 15 H | 106.98 1 C | 2 C | 3 C | 112.26 1 C | 2 C | 11 N | 115.33 1 C | 2 C | 16 H | 107.76 3 C | 2 C | 11 N | 107.48 3 C | 2 C | 16 H | 107.03 11 N | 2 C | 16 H | 106.55 2 C | 3 C | 4 C | 113.56 2 C | 3 C | 10 O | 110.72 2 C | 3 C | 17 H | 106.31 4 C | 3 C | 10 O | 113.13 4 C | 3 C | 17 H | 108.56 10 O | 3 C | 17 H | 103.84 3 C | 4 C | 5 C | 122.03 3 C | 4 C | 9 C | 119.73 5 C | 4 C | 9 C | 118.22 4 C | 5 C | 6 C | 120.90 4 C | 5 C | 18 H | 119.76 6 C | 5 C | 18 H | 119.32 5 C | 6 C | 7 C | 120.32 5 C | 6 C | 19 H | 119.58 7 C | 6 C | 19 H | 120.09 6 C | 7 C | 8 C | 119.32 6 C | 7 C | 20 H | 120.38 8 C | 7 C | 20 H | 120.30 7 C | 8 C | 9 C | 120.19 7 C | 8 C | 21 H | 120.09 9 C | 8 C | 21 H | 119.72 4 C | 9 C | 8 C | 121.03 4 C | 9 C | 22 H | 119.83 8 C | 9 C | 22 H | 119.13 3 C | 10 O | 23 H | 108.84 2 C | 11 N | 12 C | 116.24 2 C | 11 N | 24 H | 109.54 12 C | 11 N | 24 H | 111.18 11 N | 12 C | 25 H | 109.40 11 N | 12 C | 26 H | 115.23 11 N | 12 C | 27 H | 109.02 25 H | 12 C | 26 H | 107.68 25 H | 12 C | 27 H | 107.40 26 H | 12 C | 27 H | 107.84 ------------------------------------------------------------------------------ number of included internuclear angles: 46 ============================================================================== 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=C10H15N1O1 charge=0 mult=1 machinejob:Shirky 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 6.000 2.096 3 6.000 2.096 4 6.000 1.635 5 6.000 1.635 6 6.000 1.635 7 6.000 1.635 8 6.000 1.635 9 6.000 1.635 10 8.000 1.576 11 7.000 2.126 12 6.000 2.096 13 1.000 1.172 14 1.000 1.172 15 1.000 1.172 16 1.000 1.172 17 1.000 1.172 18 1.000 1.172 19 1.000 1.172 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 27 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -1.36510587 1.85453087 -3.48956950 2.096 2 -0.49538783 -0.84491058 -2.85135801 2.096 3 -1.06367945 -1.56390218 -0.07606674 2.096 4 0.42334971 -0.01651518 1.84030627 1.635 5 -0.76517456 1.41678340 3.70213802 1.635 6 0.63956838 2.81481970 5.43458967 1.635 7 3.26176539 2.78394724 5.34613916 1.635 8 4.47207063 1.32954231 3.51853602 1.635 9 3.06530191 -0.05451757 1.78879234 1.635 10 -3.72332894 -1.55463875 0.38776839 1.576 11 -1.54451645 -2.83519267 -4.45567868 2.126 12 -1.02329412 -2.62741540 -7.14912025 2.096 13 -0.51760911 3.23455241 -2.21555403 1.172 14 -3.41940809 2.03391878 -3.37753521 1.172 15 -0.82089691 2.36594930 -5.40687604 1.172 16 1.55526345 -0.91861178 -3.08758321 1.172 17 -0.53464310 -3.54458446 0.12837515 1.172 18 -2.80241633 1.41045660 3.83990660 1.172 19 -0.32490431 3.91471959 6.86247041 1.172 20 4.35405913 3.86374612 6.69404102 1.172 21 6.51398759 1.26689601 3.44553212 1.172 22 4.03964274 -1.19269197 0.39622303 1.172 23 -4.34857124 0.14050972 0.18532205 1.172 24 -3.42129782 -3.00036039 -4.12554922 1.172 25 1.01718854 -2.63733836 -7.45501398 1.172 26 -1.79050586 -0.93318535 -8.07075663 1.172 27 -1.79812713 -4.27469333 -8.11172022 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 70, 0 ) 0 2 ( 16, 0 ) 0 3 ( 31, 0 ) 0 4 ( 15, 0 ) 0 5 ( 38, 0 ) 0 6 ( 41, 0 ) 0 7 ( 45, 0 ) 0 8 ( 43, 0 ) 0 9 ( 35, 0 ) 0 10 ( 52, 0 ) 0 11 ( 49, 0 ) 0 12 ( 78, 0 ) 0 13 ( 32, 0 ) 0 14 ( 31, 0 ) 0 15 ( 31, 0 ) 0 16 ( 31, 0 ) 0 17 ( 28, 0 ) 0 18 ( 60, 0 ) 0 19 ( 69, 0 ) 0 20 ( 68, 0 ) 0 21 ( 64, 0 ) 0 22 ( 63, 0 ) 0 23 ( 53, 0 ) 0 24 ( 21, 0 ) 0 25 ( 30, 0 ) 0 26 ( 31, 0 ) 0 27 ( 29, 0 ) 0 number of -cosmo- surface points = 1154 molecular surface = 212.569 angstrom**2 molecular volume = 118.895 angstrom**3 G(cav/disp) = 1.923 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 27 No. of electrons : 90 Alpha electrons : 45 Beta electrons : 45 Charge : 0 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: 498 number of shells: 222 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 22.0 434 O 0.60 49 17.0 434 N 0.65 49 20.0 434 H 0.35 45 22.0 434 Grid pruning is: on Number of quadrature shells: 1263 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.79157E-07 Largest S eigenvalue : 9.55615E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 4.79D-07 1.62D-06 1.93D-06 5.99D-06 6.53D-06 9.56D-06 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -513.27420495 Non-variational initial energy ------------------------------ Total energy = -521.823775 1-e energy = -2086.295098 2-e energy = 861.519089 HOMO = -0.284502 LUMO = -0.022855 Time after variat. SCF: 145.6 Time prior to 1st pass: 145.6 Grid integrated density: 89.998209897031 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62242232 Stack Space remaining (MW): 62.26 62255636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -519.8658984839 -1.22D+03 2.46D+01 2.58D+00 318.6 Grid integrated density: 89.999754688042 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 2 -517.4107088805 2.46D+00 2.45D+01 8.64D+00 522.4 Grid integrated density: 89.999858565699 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 3 -520.1103802629 -2.70D+00 1.17D-01 1.08D+00 685.5 Grid integrated density: 89.999857773484 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 4 -520.2121417749 -1.02D-01 1.81D-03 2.08D-01 855.8 Grid integrated density: 89.999857310131 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 5 -520.2292700096 -1.71D-02 3.87D-04 3.66D-02 1034.3 Grid integrated density: 89.999858235878 Requested integration accuracy: 0.10E-05 Resetting Diis d= 0,ls=0.0,diis 6 -520.2322361676 -2.97D-03 3.38D-04 5.03D-03 1203.8 Grid integrated density: 89.999858017794 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 7 -520.2327103890 -4.74D-04 2.85D-04 8.79D-04 1363.3 Grid integrated density: 89.999858059904 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 8 -520.2323921180 3.18D-04 7.04D-05 3.18D-03 1528.8 Grid integrated density: 89.999857979238 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 9 -520.2328241237 -4.32D-04 6.62D-06 2.46D-05 1689.7 Grid integrated density: 89.999858009212 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 10 -520.2328268941 -2.77D-06 3.14D-06 5.46D-07 1859.8 Grid integrated density: 89.999858008119 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 11 -520.2328269409 -4.68D-08 7.39D-07 5.46D-08 2034.0 Grid integrated density: 89.999858008254 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62237584 Stack Space remaining (MW): 62.26 62255636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -520.2471465900 -1.43D-02 2.13D-03 9.43D-03 2216.4 Grid integrated density: 89.999859679430 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 2 -520.2494743302 -2.33D-03 1.72D-04 3.86D-03 2391.1 Grid integrated density: 89.999858750792 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 3 -520.2497864394 -3.12D-04 1.04D-04 1.38D-03 2568.3 Grid integrated density: 89.999858840553 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 4 -520.2498988597 -1.12D-04 3.13D-05 1.22D-04 2743.5 Grid integrated density: 89.999858891929 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 5 -520.2499102543 -1.14D-05 8.90D-06 1.01D-05 2914.3 Grid integrated density: 89.999858876030 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 6 -520.2499113547 -1.10D-06 1.65D-06 7.85D-07 3090.5 Grid integrated density: 89.999858878904 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 7 -520.2499114332 -7.85D-08 4.83D-07 1.66D-07 3268.3 Total DFT energy = -520.249911433224 One electron energy = -2098.805726581934 Coulomb energy = 950.739157371941 Exchange-Corr. energy = -75.523751422136 Nuclear repulsion energy = 702.952234412585 COSMO energy = 0.388174786320 Numeric. integr. density = 89.999858878904 Total iterative time = 3122.7s COSMO solvation results ----------------------- gas phase energy = -520.232826940900 sol phase energy = -520.249911433224 (electrostatic) solvation energy = 0.017084492325 ( 10.72 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.914338D+01 MO Center= -2.0D+00, -8.2D-01, 2.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.552738 10 O s 263 0.463130 10 O s 271 0.042943 10 O s 275 -0.029960 10 O s Vector 2 Occ=2.000000D+00 E=-1.430339D+01 MO Center= -8.2D-01, -1.5D+00, -2.4D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.559216 11 N s 292 0.457361 11 N s 300 0.059455 11 N s 304 -0.036440 11 N s Vector 3 Occ=2.000000D+00 E=-1.023551D+01 MO Center= -5.6D-01, -8.3D-01, -4.0D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.565392 3 C s 60 0.452675 3 C s 68 0.052620 3 C s 64 0.035375 3 C s Vector 4 Occ=2.000000D+00 E=-1.020655D+01 MO Center= -2.6D-01, -4.5D-01, -1.5D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565344 2 C s 31 0.452789 2 C s 39 0.085840 2 C s 58 -0.025372 2 C dzz Vector 5 Occ=2.000000D+00 E=-1.019199D+01 MO Center= 2.2D-01, -8.3D-03, 9.7D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.564901 4 C s 89 0.452249 4 C s 97 0.056416 4 C s 93 0.035121 4 C s Vector 6 Occ=2.000000D+00 E=-1.018798D+01 MO Center= -5.4D-01, -1.4D+00, -3.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.565235 12 C s 321 0.453034 12 C s 329 0.078111 12 C s 325 0.027380 12 C s Vector 7 Occ=2.000000D+00 E=-1.018136D+01 MO Center= 2.2D+00, 6.1D-01, 1.7D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.512042 8 C s 205 0.410275 8 C s 233 0.223343 9 C s 234 0.178949 9 C s 175 0.075458 7 C s 176 0.060524 7 C s 213 0.040969 8 C s 146 0.039346 6 C s 209 0.033773 8 C s 147 0.031702 6 C s Vector 8 Occ=2.000000D+00 E=-1.018106D+01 MO Center= 3.5D-01, 1.4D+00, 2.8D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.540963 6 C s 147 0.433400 6 C s 117 0.127474 5 C s 118 0.102160 5 C s 175 0.083423 7 C s 176 0.066892 7 C s 233 -0.049572 9 C s 155 0.045741 6 C s 234 -0.039499 9 C s 151 0.035854 6 C s Vector 9 Occ=2.000000D+00 E=-1.018055D+01 MO Center= 1.7D+00, 1.0D-01, 1.1D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.516344 9 C s 234 0.413502 9 C s 204 -0.222022 8 C s 205 -0.177795 8 C s 242 0.046170 9 C s 175 -0.042911 7 C s 146 0.037747 6 C s 176 -0.034342 7 C s 238 0.032943 9 C s 147 0.030398 6 C s Vector 10 Occ=2.000000D+00 E=-1.017977D+01 MO Center= -3.4D-01, 7.9D-01, 2.0D+00, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.548558 5 C s 118 0.439310 5 C s 146 -0.118771 6 C s 147 -0.095072 6 C s 175 -0.062780 7 C s 126 0.054052 5 C s 176 -0.050252 7 C s 122 0.034605 5 C s 159 0.026077 6 C s Vector 11 Occ=2.000000D+00 E=-1.017914D+01 MO Center= 1.7D+00, 1.5D+00, 2.8D+00, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.548605 7 C s 176 0.439517 7 C s 146 -0.098432 6 C s 204 -0.080905 8 C s 147 -0.078809 6 C s 205 -0.064770 8 C s 184 0.044633 7 C s 117 0.044187 5 C s 180 0.039474 7 C s 118 0.035408 5 C s Vector 12 Occ=2.000000D+00 E=-1.016136D+01 MO Center= -7.2D-01, 9.8D-01, -1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565196 1 C s 2 0.452903 1 C s 10 0.070689 1 C s 6 0.029544 1 C s 14 0.029662 1 C s Vector 13 Occ=2.000000D+00 E=-1.041967D+00 MO Center= -1.7D+00, -6.8D-01, 1.3D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 0.499942 10 O s 271 0.364295 10 O s 263 -0.171122 10 O s 64 0.168634 3 C s 262 -0.110922 10 O s 449 0.089768 23 H s 68 -0.077443 3 C s 65 -0.062740 3 C px 60 -0.061836 3 C s 269 0.056778 10 O py Vector 14 Occ=2.000000D+00 E=-9.083580D-01 MO Center= -7.6D-01, -1.2D+00, -2.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.423681 11 N s 35 0.205849 2 C s 300 0.184043 11 N s 325 0.154998 12 C s 292 -0.145374 11 N s 291 -0.095260 11 N s 329 0.083567 12 C s 267 -0.082803 10 O s 31 -0.076889 2 C s 459 0.069676 24 H s Vector 15 Occ=2.000000D+00 E=-8.674724D-01 MO Center= 8.8D-01, 6.2D-01, 1.7D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.218632 4 C s 238 0.211093 9 C s 122 0.205036 5 C s 180 0.194625 7 C s 151 0.193247 6 C s 209 0.194069 8 C s 97 0.086758 4 C s 89 -0.083949 4 C s 234 -0.078103 9 C s 126 0.077511 5 C s Vector 16 Occ=2.000000D+00 E=-7.857871D-01 MO Center= 1.7D-01, 4.9D-02, 3.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.212515 3 C s 93 0.200633 4 C s 180 -0.196576 7 C s 35 0.162788 2 C s 151 -0.148041 6 C s 267 -0.120019 10 O s 209 -0.116637 8 C s 296 -0.111914 11 N s 6 0.110561 1 C s 325 -0.110951 12 C s Vector 17 Occ=2.000000D+00 E=-7.541065D-01 MO Center= 9.5D-01, 7.0D-01, 1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.276334 5 C s 209 -0.271406 8 C s 238 -0.216299 9 C s 151 0.210270 6 C s 213 -0.113873 8 C s 126 0.105380 5 C s 118 -0.103503 5 C s 205 0.102193 8 C s 155 0.085768 6 C s 234 0.080535 9 C s Vector 18 Occ=2.000000D+00 E=-7.469992D-01 MO Center= 7.7D-02, 2.8D-01, -4.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.236824 1 C s 35 0.209239 2 C s 180 0.178723 7 C s 93 -0.170217 4 C s 238 -0.150477 9 C s 325 -0.150821 12 C s 151 0.140806 6 C s 10 0.094034 1 C s 296 -0.094393 11 N s 2 -0.088591 1 C s Vector 19 Occ=2.000000D+00 E=-6.947932D-01 MO Center= -4.8D-01, 1.4D-01, -8.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.301577 1 C s 64 -0.251555 3 C s 325 0.128467 12 C s 180 -0.121621 7 C s 2 -0.106875 1 C s 238 0.090079 9 C s 122 0.088145 5 C s 37 0.084138 2 C py 60 0.082728 3 C s 10 0.077903 1 C s Vector 20 Occ=2.000000D+00 E=-6.655672D-01 MO Center= -3.8D-01, -8.9D-01, -2.0D+00, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.324186 12 C s 64 0.175931 3 C s 296 -0.160865 11 N s 329 0.130538 12 C s 180 0.120795 7 C s 321 -0.116151 12 C s 300 -0.096715 11 N s 122 -0.095920 5 C s 299 -0.088762 11 N pz 238 -0.087542 9 C s Vector 21 Occ=2.000000D+00 E=-6.145496D-01 MO Center= 7.5D-01, 5.3D-01, 1.4D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.221753 6 C s 238 0.215978 9 C s 209 -0.157730 8 C s 122 -0.136705 5 C s 94 0.116464 4 C px 181 -0.104493 7 C px 155 0.103581 6 C s 410 0.084161 19 H s 440 0.083426 22 H s 90 0.082206 4 C px Vector 22 Occ=2.000000D+00 E=-6.022163D-01 MO Center= 4.6D-01, 2.6D-01, 5.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.178460 8 C s 93 -0.176504 4 C s 122 0.165250 5 C s 35 0.162257 2 C s 180 -0.162199 7 C s 239 0.107003 9 C px 296 -0.105504 11 N s 152 -0.101886 6 C px 6 -0.096898 1 C s 325 0.089977 12 C s Vector 23 Occ=2.000000D+00 E=-5.883090D-01 MO Center= -4.1D-01, -1.7D-01, -2.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.201353 2 C s 64 -0.147524 3 C s 268 -0.130205 10 O px 6 -0.124296 1 C s 93 0.121750 4 C s 180 0.112589 7 C s 269 0.112929 10 O py 151 -0.100853 6 C s 272 -0.095470 10 O px 10 -0.092646 1 C s Vector 24 Occ=2.000000D+00 E=-5.363311D-01 MO Center= 2.7D-01, 2.8D-01, 1.2D+00, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 -0.119259 10 O py 123 0.112121 5 C px 210 -0.105056 8 C px 96 0.094081 4 C pz 400 -0.092909 18 H s 430 -0.092230 21 H s 65 -0.089518 3 C px 410 -0.087444 19 H s 273 -0.085738 10 O py 265 -0.083737 10 O py Vector 25 Occ=2.000000D+00 E=-5.120711D-01 MO Center= -5.0D-01, -5.1D-01, -9.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.143118 2 C pz 297 -0.130285 11 N px 67 -0.116676 3 C pz 269 0.106181 10 O py 34 0.096214 2 C pz 46 -0.091601 2 C pz 293 -0.091042 11 N px 42 0.088625 2 C pz 460 0.088458 24 H s 64 0.085961 3 C s Vector 26 Occ=2.000000D+00 E=-4.812838D-01 MO Center= 3.4D-03, -4.6D-02, 2.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.134139 3 C px 268 -0.134206 10 O px 272 -0.112540 10 O px 183 -0.095818 7 C pz 390 0.093907 17 H s 61 0.092923 3 C px 36 0.091672 2 C px 264 -0.092093 10 O px 125 0.086146 5 C pz 35 -0.083101 2 C s Vector 27 Occ=2.000000D+00 E=-4.761032D-01 MO Center= 2.0D-01, 4.6D-02, 6.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 -0.123206 7 C px 66 0.113923 3 C py 122 -0.113426 5 C s 94 -0.110421 4 C px 151 0.105393 6 C s 328 0.101490 12 C pz 98 -0.093962 4 C px 299 -0.092888 11 N pz 209 0.088248 8 C s 177 -0.087537 7 C px Vector 28 Occ=2.000000D+00 E=-4.596360D-01 MO Center= -3.4D-01, -2.7D-01, -1.4D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.116401 2 C px 298 -0.110139 11 N py 327 -0.110257 12 C py 7 0.108809 1 C px 299 -0.099275 11 N pz 37 0.094935 2 C py 380 0.094985 16 H s 39 0.086544 2 C s 360 -0.086710 14 H s 32 0.082756 2 C px Vector 29 Occ=2.000000D+00 E=-4.509178D-01 MO Center= 3.2D-01, 2.8D-01, 6.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 239 -0.129789 9 C px 152 -0.125933 6 C px 93 0.120327 4 C s 210 0.105309 8 C px 181 0.094901 7 C px 235 -0.092039 9 C px 269 -0.092169 10 O py 37 0.090682 2 C py 180 -0.089541 7 C s 148 -0.088855 6 C px Vector 30 Occ=2.000000D+00 E=-4.425248D-01 MO Center= -3.6D-01, -3.6D-01, -9.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.121121 11 N px 268 0.111341 10 O px 328 0.107514 12 C pz 181 0.099292 7 C px 326 0.094406 12 C px 460 -0.094162 24 H s 152 -0.093519 6 C px 272 0.091626 10 O px 480 -0.091576 26 H s 94 0.090803 4 C px Vector 31 Occ=2.000000D+00 E=-4.399446D-01 MO Center= 2.5D-01, 1.1D-01, 1.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 0.113845 8 C px 327 -0.103843 12 C py 96 0.093568 4 C pz 183 0.089735 7 C pz 125 -0.088951 5 C pz 95 0.084343 4 C py 8 0.082720 1 C py 123 0.082545 5 C px 430 0.082483 21 H s 206 0.080133 8 C px Vector 32 Occ=2.000000D+00 E=-4.254532D-01 MO Center= 9.2D-01, 6.8D-01, 1.8D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 0.165815 8 C px 123 0.163557 5 C px 154 -0.136396 6 C pz 241 -0.132302 9 C pz 410 -0.118635 19 H s 440 0.118315 22 H s 206 0.115609 8 C px 119 0.114271 5 C px 430 0.108070 21 H s 240 -0.107232 9 C py Vector 33 Occ=2.000000D+00 E=-4.026213D-01 MO Center= -4.5D-01, -1.0D-01, -1.7D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.148399 1 C py 299 0.141731 11 N pz 7 0.115507 1 C px 350 0.112634 13 H s 303 0.105850 11 N pz 4 0.103310 1 C py 326 0.099961 12 C px 12 0.096197 1 C py 37 -0.095667 2 C py 295 0.095937 11 N pz Vector 34 Occ=2.000000D+00 E=-3.977066D-01 MO Center= -2.2D-01, -6.4D-01, -1.8D+00, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 327 0.163979 12 C py 299 -0.132212 11 N pz 323 0.118199 12 C py 480 0.116821 26 H s 490 -0.115144 27 H s 303 -0.113994 11 N pz 331 0.114402 12 C py 328 0.105203 12 C pz 326 -0.092133 12 C px 67 -0.088508 3 C pz Vector 35 Occ=2.000000D+00 E=-3.907341D-01 MO Center= -8.3D-01, 1.3D-01, -1.2D+00, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.198613 1 C pz 269 -0.164623 10 O py 370 -0.164350 15 H s 5 0.141356 1 C pz 13 0.136939 1 C pz 273 -0.137595 10 O py 369 -0.124912 15 H s 265 -0.115533 10 O py 271 0.113213 10 O s 268 -0.111917 10 O px Vector 36 Occ=2.000000D+00 E=-3.794049D-01 MO Center= 3.7D-01, 4.6D-01, 5.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 211 -0.111578 8 C py 153 -0.109986 6 C py 183 0.107015 7 C pz 7 0.105460 1 C px 241 0.094991 9 C pz 125 0.092284 5 C pz 95 -0.090274 4 C py 360 -0.087536 14 H s 96 0.085299 4 C pz 240 -0.080519 9 C py Vector 37 Occ=2.000000D+00 E=-3.738530D-01 MO Center= -2.9D-01, -3.4D-01, -1.9D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 0.166697 12 C px 470 0.149677 25 H s 37 0.122182 2 C py 322 0.121533 12 C px 330 0.115411 12 C px 8 -0.111842 1 C py 469 0.103378 25 H s 9 -0.096671 1 C pz 350 -0.096704 13 H s 490 -0.094946 27 H s Vector 38 Occ=2.000000D+00 E=-3.609691D-01 MO Center= 8.3D-02, 3.2D-01, 8.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.165818 10 O pz 274 0.159747 10 O pz 67 0.120934 3 C pz 154 -0.115547 6 C pz 266 0.114872 10 O pz 182 0.113533 7 C py 212 -0.105707 8 C pz 124 0.101468 5 C py 420 0.096148 20 H s 38 -0.091621 2 C pz Vector 39 Occ=2.000000D+00 E=-3.541817D-01 MO Center= -1.3D-01, 1.0D-01, -8.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 -0.159941 2 C px 7 0.147475 1 C px 380 -0.140972 16 H s 360 -0.140085 14 H s 40 -0.119137 2 C px 32 -0.112649 2 C px 11 0.108183 1 C px 3 0.106886 1 C px 379 -0.103693 16 H s 359 -0.099665 14 H s Vector 40 Occ=2.000000D+00 E=-3.468628D-01 MO Center= 5.9D-01, 4.4D-01, 1.2D+00, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.111409 4 C px 440 -0.105779 22 H s 183 0.103826 7 C pz 239 -0.102306 9 C px 181 -0.101004 7 C px 125 0.100062 5 C pz 410 -0.097836 19 H s 152 0.092126 6 C px 210 0.089357 8 C px 439 -0.089400 22 H s Vector 41 Occ=2.000000D+00 E=-3.386170D-01 MO Center= -3.3D-01, -2.7D-01, 1.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.160477 3 C py 269 -0.153277 10 O py 273 -0.135836 10 O py 70 0.130895 3 C py 68 0.123435 3 C s 268 -0.123740 10 O px 271 0.118925 10 O s 272 -0.117865 10 O px 390 -0.113512 17 H s 62 0.111428 3 C py Vector 42 Occ=2.000000D+00 E=-2.978702D-01 MO Center= -1.2D+00, -6.0D-01, -3.6D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 274 0.341111 10 O pz 270 0.336482 10 O pz 266 0.234674 10 O pz 71 -0.160919 3 C pz 67 -0.139288 3 C pz 38 0.137744 2 C pz 43 -0.127079 2 C s 95 0.096345 4 C py 63 -0.095693 3 C pz 34 0.093811 2 C pz Vector 43 Occ=2.000000D+00 E=-2.654841D-01 MO Center= 9.7D-01, 7.2D-01, 1.9D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 0.168658 5 C py 211 -0.167242 8 C py 215 -0.145525 8 C py 128 0.144488 5 C py 153 0.143724 6 C py 240 -0.141518 9 C py 212 0.132969 8 C pz 125 -0.130597 5 C pz 157 0.123400 6 C py 244 -0.121098 9 C py Vector 44 Occ=2.000000D+00 E=-2.578118D-01 MO Center= 8.3D-01, 5.6D-01, 1.6D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.172935 4 C py 182 -0.170993 7 C py 186 -0.150925 7 C py 99 0.147237 4 C py 183 0.136262 7 C pz 96 -0.133893 4 C pz 187 0.119576 7 C pz 100 -0.116085 4 C pz 240 0.115574 9 C py 91 0.114480 4 C py Vector 45 Occ=2.000000D+00 E=-2.310016D-01 MO Center= -7.0D-01, -1.3D+00, -2.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 302 0.300373 11 N py 298 0.296203 11 N py 294 0.202710 11 N py 300 -0.196394 11 N s 297 -0.154679 11 N px 306 0.150744 11 N py 301 -0.137501 11 N px 481 -0.130377 26 H s 296 -0.124858 11 N s 303 -0.122442 11 N pz Vector 46 Occ=0.000000D+00 E=-2.473617D-02 MO Center= 9.1D-01, 5.1D-01, 1.7D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 0.545157 17 H s 249 0.389093 9 C pz 104 -0.369102 4 C pz 248 -0.369370 9 C py 161 -0.362970 6 C py 190 0.288484 7 C py 103 0.272669 4 C py 74 0.267898 3 C py 157 -0.260402 6 C py 43 -0.257071 2 C s Vector 47 Occ=0.000000D+00 E=-1.988514D-02 MO Center= 9.2D-01, 6.8D-01, 1.8D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 0.459481 5 C py 219 0.420221 8 C py 103 -0.401066 4 C py 14 -0.391867 1 C s 392 -0.337422 17 H s 133 -0.307779 5 C pz 72 0.300115 3 C s 220 -0.289963 8 C pz 190 -0.280369 7 C py 215 0.277182 8 C py Vector 48 Occ=0.000000D+00 E=-1.111621D-02 MO Center= -6.3D-01, 1.6D-01, -1.1D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.830427 1 C s 333 2.271097 12 C s 304 -1.278321 11 N s 392 -1.246652 17 H s 159 1.081069 6 C s 402 -0.992637 18 H s 45 -0.900226 2 C py 74 -0.875629 3 C py 131 -0.822901 5 C px 103 0.815222 4 C py Vector 49 Occ=0.000000D+00 E= 1.924568D-03 MO Center= 5.2D-01, 4.9D-01, 2.4D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 3.265748 12 C s 422 1.775711 20 H s 412 1.426882 19 H s 492 -1.244583 27 H s 159 -1.116068 6 C s 432 1.097277 21 H s 482 -0.985708 26 H s 189 -0.882727 7 C px 130 -0.875788 5 C s 104 -0.797705 4 C pz Vector 50 Occ=0.000000D+00 E= 4.404610D-03 MO Center= 2.2D-01, -2.4D-01, -5.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.057343 6 C s 333 -1.920210 12 C s 442 1.828656 22 H s 131 -1.756744 5 C px 402 -1.756283 18 H s 217 -1.740836 8 C s 247 -1.369492 9 C px 472 1.357918 25 H s 14 1.335491 1 C s 432 1.323046 21 H s Vector 51 Occ=0.000000D+00 E= 1.219986D-02 MO Center= -6.3D-01, -7.1D-01, -1.5D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.168416 1 C s 72 -3.488888 3 C s 43 -3.090883 2 C s 392 3.056929 17 H s 101 -2.981237 4 C s 188 2.127902 7 C s 333 2.126513 12 C s 74 1.952303 3 C py 130 -1.869878 5 C s 372 -1.738187 15 H s Vector 52 Occ=0.000000D+00 E= 1.743290D-02 MO Center= 2.7D-01, 3.9D-01, -1.2D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 3.000742 12 C s 14 -2.489579 1 C s 412 -2.336855 19 H s 422 -2.120283 20 H s 492 -1.923028 27 H s 442 1.509584 22 H s 159 1.283503 6 C s 372 1.218671 15 H s 43 -1.183444 2 C s 189 1.179968 7 C px Vector 53 Occ=0.000000D+00 E= 2.323139D-02 MO Center= 7.0D-01, 5.0D-01, 9.7D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 432 3.232319 21 H s 218 -2.636842 8 C px 412 -2.618265 19 H s 14 -2.355828 1 C s 402 -1.840234 18 H s 162 1.800046 6 C pz 422 1.769518 20 H s 188 -1.710297 7 C s 472 -1.558247 25 H s 161 1.403728 6 C py Vector 54 Occ=0.000000D+00 E= 2.944902D-02 MO Center= 1.3D-01, 2.1D-01, 9.6D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.957313 17 H s 74 3.194345 3 C py 14 -2.776288 1 C s 352 2.656911 13 H s 402 -2.237263 18 H s 432 -2.165119 21 H s 44 1.825936 2 C px 382 -1.819635 16 H s 131 -1.806674 5 C px 218 1.776548 8 C px Vector 55 Occ=0.000000D+00 E= 3.625111D-02 MO Center= -1.1D-02, -2.0D-02, -1.4D+00, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 3.679779 12 C s 43 -3.327518 2 C s 382 3.102663 16 H s 46 3.009313 2 C pz 482 -2.797456 26 H s 392 -2.564069 17 H s 74 -2.322248 3 C py 352 2.273064 13 H s 45 1.974258 2 C py 75 -1.930762 3 C pz Vector 56 Occ=0.000000D+00 E= 4.234072D-02 MO Center= 1.9D-01, 1.6D-04, -7.1D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 432 3.243221 21 H s 402 3.083194 18 H s 218 -2.907405 8 C px 492 2.824914 27 H s 131 2.554594 5 C px 160 -2.412315 6 C px 352 2.386276 13 H s 422 -2.237389 20 H s 333 -2.159415 12 C s 442 -2.136979 22 H s Vector 57 Occ=0.000000D+00 E= 4.307994D-02 MO Center= 4.9D-01, 4.2D-01, -4.0D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.283810 1 C s 442 -3.623501 22 H s 422 3.410420 20 H s 412 -3.136730 19 H s 362 -2.749496 14 H s 217 2.460195 8 C s 189 -2.200890 7 C px 160 -2.154121 6 C px 249 -2.104549 9 C pz 372 2.079975 15 H s Vector 58 Occ=0.000000D+00 E= 4.932671D-02 MO Center= -6.3D-01, 3.0D-01, -1.4D+00, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.202297 16 H s 14 3.969046 1 C s 362 -3.764116 14 H s 372 2.604034 15 H s 75 2.542578 3 C pz 46 2.435405 2 C pz 422 -2.380959 20 H s 43 -2.324822 2 C s 462 2.290579 24 H s 101 -2.228734 4 C s Vector 59 Occ=0.000000D+00 E= 5.903441D-02 MO Center= 1.4D-01, 6.6D-01, -9.2D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.864240 1 C s 372 -4.012217 15 H s 43 -2.819011 2 C s 188 2.773499 7 C s 159 2.586602 6 C s 432 -2.383845 21 H s 101 -2.344735 4 C s 72 -2.163393 3 C s 352 1.811146 13 H s 482 1.726052 26 H s Vector 60 Occ=0.000000D+00 E= 6.490550D-02 MO Center= 3.5D-01, 2.3D-01, 5.4D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 3.534273 26 H s 43 2.763340 2 C s 333 -2.764826 12 C s 75 -2.528814 3 C pz 392 2.151753 17 H s 372 -2.074201 15 H s 492 -1.859860 27 H s 104 1.735046 4 C pz 362 -1.716649 14 H s 352 1.454250 13 H s Vector 61 Occ=0.000000D+00 E= 6.878495D-02 MO Center= 1.2D-01, -3.2D-01, -5.9D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 6.614512 16 H s 402 6.109257 18 H s 472 -4.299145 25 H s 412 -4.264981 19 H s 333 3.937492 12 C s 131 3.821961 5 C px 44 -3.308881 2 C px 43 -3.218580 2 C s 160 -3.106894 6 C px 422 2.750047 20 H s Vector 62 Occ=0.000000D+00 E= 6.923588D-02 MO Center= 4.4D-01, -6.6D-01, -1.2D+00, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 442 5.158012 22 H s 402 -4.407612 18 H s 432 -3.923944 21 H s 160 3.693968 6 C px 131 -3.644794 5 C px 218 3.578777 8 C px 492 3.542514 27 H s 159 3.262265 6 C s 472 -3.179932 25 H s 217 -3.151855 8 C s Vector 63 Occ=0.000000D+00 E= 7.831238D-02 MO Center= 7.0D-02, 4.6D-01, -7.1D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 8.195315 16 H s 442 -6.850547 22 H s 362 5.216102 14 H s 46 4.719725 2 C pz 44 -3.382664 2 C px 412 3.191277 19 H s 432 3.073923 21 H s 372 -2.853842 15 H s 247 2.690340 9 C px 352 -2.525863 13 H s Vector 64 Occ=0.000000D+00 E= 8.361972D-02 MO Center= -4.9D-01, 5.3D-01, -5.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.142116 1 C s 304 -4.967264 11 N s 333 4.346827 12 C s 402 -4.313804 18 H s 131 -3.738491 5 C px 159 3.112943 6 C s 17 2.590390 1 C pz 104 2.599050 4 C pz 45 -2.555139 2 C py 249 -2.439828 9 C pz Vector 65 Occ=0.000000D+00 E= 9.394421D-02 MO Center= -4.4D-01, -4.4D-01, -1.5D+00, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.055711 1 C s 45 -3.782398 2 C py 362 -3.314722 14 H s 402 -3.314661 18 H s 382 -3.070626 16 H s 75 2.936987 3 C pz 452 2.751387 23 H s 16 -2.689417 1 C py 335 -2.566200 12 C py 482 2.396526 26 H s Vector 66 Occ=0.000000D+00 E= 9.618367D-02 MO Center= -9.0D-01, -3.8D-03, -3.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 6.269888 8 C s 159 -5.931406 6 C s 43 -5.517238 2 C s 73 5.491515 3 C px 160 -5.139936 6 C px 72 -4.066585 3 C s 46 3.934052 2 C pz 130 -3.694550 5 C s 247 3.486204 9 C px 189 -3.270692 7 C px Vector 67 Occ=0.000000D+00 E= 9.814400D-02 MO Center= 5.0D-01, 3.2D-01, -1.4D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.412710 6 C s 442 6.143237 22 H s 46 5.385174 2 C pz 333 4.736208 12 C s 382 -4.747218 16 H s 14 4.707430 1 C s 44 4.054731 2 C px 372 3.885349 15 H s 247 -3.763891 9 C px 101 -3.610673 4 C s Vector 68 Occ=0.000000D+00 E= 1.070350D-01 MO Center= -2.5D-01, -6.2D-01, -9.9D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.749903 2 C s 14 8.444093 1 C s 75 7.529198 3 C pz 188 -7.229783 7 C s 45 -5.736368 2 C py 103 5.726539 4 C py 304 -5.739520 11 N s 482 -5.447632 26 H s 159 -4.731975 6 C s 133 4.263777 5 C pz Vector 69 Occ=0.000000D+00 E= 1.092554D-01 MO Center= 5.4D-01, 3.1D-01, 9.3D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.503374 1 C s 43 -7.131078 2 C s 188 7.013866 7 C s 74 -6.635894 3 C py 159 6.295399 6 C s 392 -5.340227 17 H s 133 -4.808012 5 C pz 217 4.124980 8 C s 160 -4.000056 6 C px 72 -3.962073 3 C s Vector 70 Occ=0.000000D+00 E= 1.115847D-01 MO Center= 8.4D-02, -6.4D-03, -2.6D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 6.836729 2 C pz 159 -6.661817 6 C s 304 5.290665 11 N s 442 -5.257733 22 H s 44 5.095276 2 C px 247 4.632224 9 C px 75 3.806073 3 C pz 188 -3.787938 7 C s 333 3.710866 12 C s 220 3.431370 8 C pz Vector 71 Occ=0.000000D+00 E= 1.147359D-01 MO Center= 1.1D+00, 4.1D-01, 1.0D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.882382 1 C s 72 -6.771939 3 C s 45 -6.039076 2 C py 74 5.387834 3 C py 392 5.354091 17 H s 102 4.851621 4 C px 75 4.777186 3 C pz 101 -4.633435 4 C s 218 3.514348 8 C px 432 -3.500879 21 H s Vector 72 Occ=0.000000D+00 E= 1.200472D-01 MO Center= 3.5D-01, 6.6D-01, -6.4D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 8.368673 12 C s 217 6.405872 8 C s 14 5.529755 1 C s 189 -5.282030 7 C px 43 -5.075148 2 C s 402 4.694785 18 H s 130 -4.594676 5 C s 422 4.201401 20 H s 160 -3.992538 6 C px 159 -3.903029 6 C s Vector 73 Occ=0.000000D+00 E= 1.212433D-01 MO Center= 1.1D-01, 4.9D-01, 4.3D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 11.312252 12 C s 412 -3.797093 19 H s 191 3.699382 7 C pz 422 -3.646531 20 H s 46 3.583995 2 C pz 392 3.468162 17 H s 382 3.372272 16 H s 103 3.339736 4 C py 45 3.273079 2 C py 73 3.101249 3 C px Vector 74 Occ=0.000000D+00 E= 1.228267D-01 MO Center= 7.8D-01, 2.6D-01, 9.7D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.625811 2 C s 188 -5.127508 7 C s 217 -4.918932 8 C s 45 -4.524703 2 C py 14 4.385381 1 C s 75 4.327013 3 C pz 191 -3.424619 7 C pz 104 2.948952 4 C pz 160 2.909127 6 C px 432 2.910544 21 H s Vector 75 Occ=0.000000D+00 E= 1.263660D-01 MO Center= 8.7D-01, 2.2D-01, -3.7D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.525479 1 C s 46 6.360408 2 C pz 432 6.046759 21 H s 218 -5.849688 8 C px 74 -5.274421 3 C py 103 5.008492 4 C py 333 -4.918201 12 C s 159 -4.720694 6 C s 392 -4.467366 17 H s 160 -4.253538 6 C px Vector 76 Occ=0.000000D+00 E= 1.303597D-01 MO Center= 2.7D-01, 5.9D-01, -2.3D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 8.929466 2 C pz 217 -7.543910 8 C s 160 6.525052 6 C px 14 6.168117 1 C s 412 5.835863 19 H s 218 5.369643 8 C px 362 -5.131486 14 H s 189 4.849487 7 C px 159 4.769792 6 C s 382 4.574373 16 H s Vector 77 Occ=0.000000D+00 E= 1.321665D-01 MO Center= 4.9D-02, -3.2D-03, -9.0D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.900266 1 C s 45 -7.303011 2 C py 333 -6.865663 12 C s 72 -5.062025 3 C s 188 4.720423 7 C s 382 -4.403224 16 H s 101 -4.106457 4 C s 362 4.118955 14 H s 218 4.001212 8 C px 247 -3.866216 9 C px Vector 78 Occ=0.000000D+00 E= 1.331305D-01 MO Center= 3.2D-01, 1.8D-01, 5.1D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.157300 6 C s 43 -6.502557 2 C s 217 -6.278925 8 C s 188 5.616113 7 C s 189 5.008830 7 C px 74 4.795135 3 C py 101 -4.677927 4 C s 73 -4.594511 3 C px 246 -4.609144 9 C s 220 -4.345213 8 C pz Vector 79 Occ=0.000000D+00 E= 1.360744D-01 MO Center= 5.5D-01, 4.2D-01, 5.0D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.331448 7 C s 75 -6.176276 3 C pz 160 -6.201385 6 C px 74 -5.636505 3 C py 402 5.588199 18 H s 131 5.030123 5 C px 392 -4.927375 17 H s 217 4.707980 8 C s 104 -4.537126 4 C pz 422 -4.512728 20 H s Vector 80 Occ=0.000000D+00 E= 1.380343D-01 MO Center= 1.2D-02, 5.4D-01, 2.0D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 402 6.077904 18 H s 188 5.720844 7 C s 131 5.357321 5 C px 43 -4.997628 2 C s 372 4.725868 15 H s 482 -4.223966 26 H s 16 -3.912750 1 C py 14 3.739732 1 C s 103 -3.705993 4 C py 72 -3.612485 3 C s Vector 81 Occ=0.000000D+00 E= 1.466153D-01 MO Center= 6.8D-01, -3.1D-01, -4.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 12.210158 8 C s 189 -9.846963 7 C px 159 -7.276424 6 C s 442 -5.789863 22 H s 14 4.960342 1 C s 249 -4.895574 9 C pz 472 4.796176 25 H s 333 -4.612893 12 C s 246 4.324376 9 C s 220 4.052260 8 C pz Vector 82 Occ=0.000000D+00 E= 1.518719D-01 MO Center= 3.0D-01, 6.7D-01, -1.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 13.431985 16 H s 44 -9.612032 2 C px 14 6.659497 1 C s 159 6.240013 6 C s 43 -6.063238 2 C s 352 -5.398798 13 H s 442 -4.483253 22 H s 73 4.046372 3 C px 218 3.677740 8 C px 304 -3.687466 11 N s Vector 83 Occ=0.000000D+00 E= 1.549621D-01 MO Center= 3.7D-02, 4.4D-01, -1.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.818848 2 C s 159 -8.785271 6 C s 333 -7.236857 12 C s 382 -7.154872 16 H s 14 5.473151 1 C s 74 5.499763 3 C py 46 -5.064397 2 C pz 44 5.005658 2 C px 188 -4.704414 7 C s 352 -4.582929 13 H s Vector 84 Occ=0.000000D+00 E= 1.555517D-01 MO Center= -5.4D-01, 3.9D-01, 1.2D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 10.769878 2 C pz 43 -7.940948 2 C s 333 7.499442 12 C s 101 -5.180557 4 C s 382 4.864969 16 H s 472 -4.451626 25 H s 422 -4.273400 20 H s 72 -4.133302 3 C s 352 4.049660 13 H s 392 -4.059333 17 H s Vector 85 Occ=0.000000D+00 E= 1.579723D-01 MO Center= -3.7D-01, 1.7D-01, -3.2D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 13.706089 6 C s 43 -9.254290 2 C s 14 8.499652 1 C s 247 -7.860845 9 C px 131 -6.421143 5 C px 372 6.316732 15 H s 72 -6.193053 3 C s 74 -6.036816 3 C py 101 -5.980602 4 C s 217 -5.511187 8 C s Vector 86 Occ=0.000000D+00 E= 1.641038D-01 MO Center= 9.2D-02, 6.1D-01, -1.1D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.787630 1 C s 45 -7.968367 2 C py 362 7.185412 14 H s 352 -6.284727 13 H s 15 6.115439 1 C px 74 5.061719 3 C py 382 -5.019472 16 H s 442 4.359936 22 H s 188 4.144738 7 C s 217 4.061958 8 C s Vector 87 Occ=0.000000D+00 E= 1.678341D-01 MO Center= -8.0D-01, 1.0D-01, -4.1D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 -13.544160 8 C s 160 13.433711 6 C px 188 -12.468055 7 C s 43 11.716519 2 C s 14 -9.179310 1 C s 131 -7.756663 5 C px 133 7.685692 5 C pz 130 7.517200 5 C s 402 -6.936300 18 H s 44 -6.621348 2 C px Vector 88 Occ=0.000000D+00 E= 1.719803D-01 MO Center= 1.3D-02, -4.3D-01, -1.6D+00, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.594469 1 C s 101 -8.922510 4 C s 43 -8.474909 2 C s 45 -8.439629 2 C py 72 -7.907910 3 C s 46 7.409505 2 C pz 188 7.395271 7 C s 160 -6.795271 6 C px 130 -6.178290 5 C s 217 6.098163 8 C s Vector 89 Occ=0.000000D+00 E= 1.763795D-01 MO Center= 1.1D-01, 4.6D-01, 2.9D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.582984 1 C s 362 7.601080 14 H s 217 7.511842 8 C s 402 7.504865 18 H s 45 -7.387636 2 C py 46 7.207358 2 C pz 159 -6.761226 6 C s 15 6.606116 1 C px 189 -6.223617 7 C px 219 6.046477 8 C py Vector 90 Occ=0.000000D+00 E= 1.804786D-01 MO Center= 1.0D+00, -1.3D-02, 1.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.828584 1 C s 217 -9.877246 8 C s 218 -8.393465 8 C px 75 8.170083 3 C pz 189 8.019049 7 C px 432 7.143324 21 H s 247 6.999859 9 C px 43 6.108986 2 C s 382 -5.309956 16 H s 442 -5.137013 22 H s Vector 91 Occ=0.000000D+00 E= 1.851779D-01 MO Center= 6.4D-02, 5.0D-01, 1.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 15.644695 1 C s 382 -9.482803 16 H s 247 -8.750126 9 C px 442 8.597388 22 H s 159 7.849309 6 C s 131 -7.661513 5 C px 402 -7.534328 18 H s 44 7.486660 2 C px 160 6.150439 6 C px 220 -6.034619 8 C pz Vector 92 Occ=0.000000D+00 E= 1.852856D-01 MO Center= 2.4D-01, 4.4D-01, 4.8D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.317792 6 C s 189 8.333778 7 C px 217 -8.170992 8 C s 219 -5.516546 8 C py 412 5.484541 19 H s 402 -5.218654 18 H s 188 5.190821 7 C s 218 -4.619189 8 C px 362 4.491258 14 H s 372 -4.489450 15 H s Vector 93 Occ=0.000000D+00 E= 1.903323D-01 MO Center= 3.8D-01, 3.1D-01, 4.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 -12.636412 16 H s 159 12.093370 6 C s 217 -8.745182 8 C s 442 8.129009 22 H s 75 -6.824431 3 C pz 189 6.839095 7 C px 44 6.538153 2 C px 161 5.230582 6 C py 246 -5.137104 9 C s 190 -5.010786 7 C py Vector 94 Occ=0.000000D+00 E= 1.941356D-01 MO Center= 2.8D-01, 9.8D-02, 2.9D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 -20.051666 8 C s 159 18.257138 6 C s 160 10.724389 6 C px 104 10.567132 4 C pz 189 10.078497 7 C px 46 9.847151 2 C pz 333 9.241156 12 C s 191 -8.508653 7 C pz 188 -8.117878 7 C s 130 7.909999 5 C s Vector 95 Occ=0.000000D+00 E= 1.985925D-01 MO Center= 1.8D-01, 4.9D-02, -7.6D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 30.556912 8 C s 43 -18.697527 2 C s 160 -18.740183 6 C px 14 17.903417 1 C s 189 -16.845076 7 C px 188 16.550629 7 C s 159 -15.527622 6 C s 72 -12.614989 3 C s 130 -12.576873 5 C s 101 -11.427547 4 C s Vector 96 Occ=0.000000D+00 E= 2.022065D-01 MO Center= 7.8D-01, -9.3D-03, 7.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -17.890159 6 C s 43 16.943821 2 C s 382 -12.895711 16 H s 188 -12.766391 7 C s 220 10.449192 8 C pz 442 10.221956 22 H s 248 9.209585 9 C py 104 9.087409 4 C pz 132 8.819465 5 C py 75 7.757097 3 C pz Vector 97 Occ=0.000000D+00 E= 2.082922D-01 MO Center= -2.4D-01, -2.1D-01, -1.5D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 21.082635 1 C s 159 12.932128 6 C s 72 -11.438205 3 C s 43 -10.986143 2 C s 101 -10.734323 4 C s 188 8.871538 7 C s 304 8.297687 11 N s 333 -7.847467 12 C s 16 -7.612832 1 C py 133 -6.225743 5 C pz Vector 98 Occ=0.000000D+00 E= 2.138535D-01 MO Center= -2.0D-01, -2.5D-02, -3.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 19.944307 1 C s 101 -10.819264 4 C s 72 -9.580467 3 C s 46 8.632837 2 C pz 45 -7.747070 2 C py 130 -7.682196 5 C s 16 -6.957458 1 C py 43 -6.846794 2 C s 133 -6.185691 5 C pz 246 -6.069563 9 C s Vector 99 Occ=0.000000D+00 E= 2.167111D-01 MO Center= 1.8D-01, -2.5D-04, 2.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 44.572529 6 C s 43 -25.523223 2 C s 188 25.034761 7 C s 217 -19.910484 8 C s 220 -18.872728 8 C pz 246 -16.647949 9 C s 189 16.544626 7 C px 219 -16.074123 8 C py 247 -13.856862 9 C px 103 -12.649841 4 C py Vector 100 Occ=0.000000D+00 E= 2.233293D-01 MO Center= 3.7D-01, 3.4D-02, 3.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 22.364699 2 C s 188 -19.854044 7 C s 104 13.824559 4 C pz 103 10.567892 4 C py 304 -9.617085 11 N s 159 -9.452638 6 C s 101 9.017307 4 C s 247 9.003374 9 C px 217 -8.591997 8 C s 246 7.823502 9 C s Vector 101 Occ=0.000000D+00 E= 2.312677D-01 MO Center= -9.6D-02, -2.8D-01, -3.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 25.024052 6 C s 14 24.750522 1 C s 45 -16.136539 2 C py 188 15.889529 7 C s 72 -13.258457 3 C s 101 -13.057677 4 C s 43 -12.537772 2 C s 247 -12.133155 9 C px 219 -11.900198 8 C py 220 -11.572522 8 C pz Vector 102 Occ=0.000000D+00 E= 2.373544D-01 MO Center= 7.4D-02, -1.4D-01, -4.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 36.522353 8 C s 43 -28.624344 2 C s 160 -24.377125 6 C px 188 23.406384 7 C s 189 -18.519709 7 C px 133 -16.197303 5 C pz 72 -15.896667 3 C s 14 14.084988 1 C s 101 -12.676708 4 C s 132 -12.324753 5 C py Vector 103 Occ=0.000000D+00 E= 2.399516D-01 MO Center= -1.5D-01, -4.5D-01, -1.4D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 17.348045 2 C pz 333 16.771056 12 C s 75 11.477140 3 C pz 188 -9.561921 7 C s 104 7.326044 4 C pz 247 7.123774 9 C px 132 6.307096 5 C py 336 5.776984 12 C pz 382 5.635639 16 H s 74 5.551386 3 C py Vector 104 Occ=0.000000D+00 E= 2.477877D-01 MO Center= -3.6D-01, -2.4D-01, -1.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 16.355757 8 C s 43 -14.327474 2 C s 333 12.245335 12 C s 159 -12.113188 6 C s 160 -11.431909 6 C px 189 -11.330312 7 C px 72 -8.526687 3 C s 101 -7.871915 4 C s 130 -7.866385 5 C s 132 -7.036810 5 C py Vector 105 Occ=0.000000D+00 E= 2.529498D-01 MO Center= 8.5D-02, -3.9D-01, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.013955 2 C s 14 -7.434564 1 C s 72 7.085503 3 C s 249 6.792751 9 C pz 188 -6.608524 7 C s 133 5.411499 5 C pz 217 -5.128534 8 C s 101 4.971776 4 C s 160 4.879157 6 C px 333 4.896473 12 C s Vector 106 Occ=0.000000D+00 E= 2.568052D-01 MO Center= -3.2D-01, -3.5D-03, -1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 36.542063 6 C s 14 26.736272 1 C s 43 -26.503780 2 C s 72 -20.289468 3 C s 101 -20.365950 4 C s 188 16.956478 7 C s 217 -15.434652 8 C s 220 -14.883513 8 C pz 46 14.116955 2 C pz 189 13.404914 7 C px Vector 107 Occ=0.000000D+00 E= 2.612205D-01 MO Center= -5.4D-01, -3.3D-01, -1.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 19.215531 2 C pz 14 18.147441 1 C s 217 -17.483433 8 C s 159 15.426171 6 C s 75 14.571106 3 C pz 189 11.839858 7 C px 103 10.989685 4 C py 304 10.527300 11 N s 101 -10.195217 4 C s 160 9.576018 6 C px Vector 108 Occ=0.000000D+00 E= 2.655360D-01 MO Center= -8.0D-03, -8.9D-02, -6.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 27.751955 8 C s 43 -22.866076 2 C s 188 21.306961 7 C s 160 -18.246006 6 C px 14 17.345332 1 C s 133 -15.317384 5 C pz 189 -14.115243 7 C px 72 -12.551034 3 C s 249 -11.636787 9 C pz 46 -10.668302 2 C pz Vector 109 Occ=0.000000D+00 E= 2.745274D-01 MO Center= 9.2D-01, 7.4D-01, 1.4D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 26.800854 7 C s 217 21.460451 8 C s 43 -19.686647 2 C s 160 -16.402743 6 C px 72 -11.178190 3 C s 130 -10.917595 5 C s 14 9.906100 1 C s 191 9.507379 7 C pz 133 -9.386404 5 C pz 104 -9.247780 4 C pz Vector 110 Occ=0.000000D+00 E= 2.767665D-01 MO Center= -2.6D-01, 2.5D-01, -2.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 33.317023 6 C s 217 -31.453759 8 C s 189 20.681740 7 C px 160 18.853636 6 C px 220 -13.308390 8 C pz 247 -13.312632 9 C px 219 -12.171542 8 C py 102 11.554937 4 C px 14 10.748640 1 C s 304 -10.271219 11 N s Vector 111 Occ=0.000000D+00 E= 2.827561D-01 MO Center= 5.3D-01, 1.9D-01, 7.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 33.902887 6 C s 189 19.949878 7 C px 217 -19.363128 8 C s 220 -16.528640 8 C pz 188 14.665812 7 C s 43 -13.670545 2 C s 219 -13.016426 8 C py 246 -12.334602 9 C s 75 -10.512224 3 C pz 247 -8.889641 9 C px Vector 112 Occ=0.000000D+00 E= 2.863645D-01 MO Center= -1.5D-01, -3.2D-01, -3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.728745 2 C s 188 -17.570683 7 C s 217 -16.834068 8 C s 160 14.769530 6 C px 75 13.131435 3 C pz 74 12.547320 3 C py 133 11.029563 5 C pz 333 -10.347456 12 C s 44 -9.051397 2 C px 132 8.280937 5 C py Vector 113 Occ=0.000000D+00 E= 2.919682D-01 MO Center= -5.1D-01, -9.5D-01, -1.3D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 16.682843 12 C s 75 9.777419 3 C pz 159 -6.151975 6 C s 307 6.141135 11 N pz 329 5.953661 12 C s 131 5.891369 5 C px 130 -5.760233 5 C s 217 4.814235 8 C s 104 -4.559784 4 C pz 160 -4.564945 6 C px Vector 114 Occ=0.000000D+00 E= 2.982628D-01 MO Center= -3.4D-01, -2.4D-01, -2.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 13.815039 1 C s 74 -12.968332 3 C py 43 9.029805 2 C s 392 -8.828750 17 H s 103 8.757683 4 C py 188 -7.749537 7 C s 104 6.739015 4 C pz 159 -6.143156 6 C s 75 5.497024 3 C pz 218 -5.008868 8 C px Vector 115 Occ=0.000000D+00 E= 3.027532D-01 MO Center= -2.8D-02, 2.4D-01, 6.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 15.843754 2 C pz 304 9.465533 11 N s 218 8.261683 8 C px 44 6.223773 2 C px 432 -5.701154 21 H s 412 5.383484 19 H s 249 5.269827 9 C pz 103 5.066050 4 C py 162 -4.864623 6 C pz 75 4.811521 3 C pz Vector 116 Occ=0.000000D+00 E= 3.063380D-01 MO Center= -4.5D-01, -8.2D-01, -1.6D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 16.667177 6 C s 333 11.990524 12 C s 217 -11.368326 8 C s 189 9.215495 7 C px 220 -9.120140 8 C pz 43 -7.299334 2 C s 247 -7.130084 9 C px 75 -6.417055 3 C pz 246 -6.260220 9 C s 219 -5.937527 8 C py Vector 117 Occ=0.000000D+00 E= 3.092267D-01 MO Center= -4.2D-01, 1.4D-02, -3.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 13.514842 1 C s 46 -12.451429 2 C pz 45 -10.512924 2 C py 75 8.751075 3 C pz 17 7.123255 1 C pz 247 -6.605162 9 C px 104 -5.585276 4 C pz 218 5.565471 8 C px 188 5.344549 7 C s 305 -5.322285 11 N px Vector 118 Occ=0.000000D+00 E= 3.161155D-01 MO Center= 4.8D-01, 5.3D-01, -4.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -20.386752 2 C s 14 20.179047 1 C s 72 -15.469218 3 C s 188 12.398430 7 C s 382 12.433193 16 H s 101 -11.737898 4 C s 44 -9.735368 2 C px 46 8.031934 2 C pz 217 7.925108 8 C s 247 -7.686303 9 C px Vector 119 Occ=0.000000D+00 E= 3.234549D-01 MO Center= 6.2D-02, 3.4D-01, 1.0D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 160 16.724473 6 C px 217 -15.895453 8 C s 159 13.116332 6 C s 14 -10.251995 1 C s 412 9.161899 19 H s 402 -8.890265 18 H s 133 8.823617 5 C pz 131 -8.709319 5 C px 130 7.039975 5 C s 132 6.874542 5 C py Vector 120 Occ=0.000000D+00 E= 3.258506D-01 MO Center= -2.1D-01, -9.9D-01, -1.3D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 21.095409 1 C s 43 19.284605 2 C s 45 -18.600880 2 C py 75 14.497875 3 C pz 217 -14.238919 8 C s 304 -13.354783 11 N s 74 13.015372 3 C py 160 11.010272 6 C px 46 -8.893231 2 C pz 189 8.337496 7 C px Vector 121 Occ=0.000000D+00 E= 3.310511D-01 MO Center= 2.2D-01, 5.2D-02, -9.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -12.346166 6 C s 333 12.288461 12 C s 46 11.440494 2 C pz 218 -10.426663 8 C px 14 -9.115611 1 C s 191 7.783454 7 C pz 247 7.632887 9 C px 432 7.154428 21 H s 44 6.923865 2 C px 104 6.199230 4 C pz Vector 122 Occ=0.000000D+00 E= 3.395569D-01 MO Center= -5.0D-01, -1.1D+00, 2.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 31.882870 2 C s 188 -28.124419 7 C s 217 -21.517597 8 C s 73 19.251177 3 C px 247 16.026835 9 C px 133 15.638692 5 C pz 72 15.265980 3 C s 160 14.065442 6 C px 75 12.147448 3 C pz 101 11.679063 4 C s Vector 123 Occ=0.000000D+00 E= 3.485445D-01 MO Center= -6.7D-01, -8.3D-01, -4.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 16.086947 11 N s 43 -12.591675 2 C s 14 -10.515967 1 C s 217 8.547709 8 C s 72 -7.856761 3 C s 45 6.804292 2 C py 307 6.267080 11 N pz 189 -6.155171 7 C px 160 -5.592335 6 C px 133 -5.547308 5 C pz Vector 124 Occ=0.000000D+00 E= 3.502292D-01 MO Center= 4.7D-01, 4.5D-01, 1.3D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.647774 2 C s 159 -17.030338 6 C s 188 -17.051539 7 C s 247 16.157775 9 C px 131 12.790037 5 C px 104 10.488750 4 C pz 220 7.698941 8 C pz 72 7.450883 3 C s 103 7.437222 4 C py 304 -7.035437 11 N s Vector 125 Occ=0.000000D+00 E= 3.567271D-01 MO Center= 9.2D-01, 7.1D-01, 1.2D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 17.374210 8 C s 43 -15.462242 2 C s 160 -13.621946 6 C px 14 12.624836 1 C s 188 12.397236 7 C s 189 -12.114072 7 C px 130 -8.703130 5 C s 133 -8.486103 5 C pz 101 -7.996204 4 C s 218 -7.771999 8 C px Vector 126 Occ=0.000000D+00 E= 3.666459D-01 MO Center= 6.1D-02, 1.4D-01, 1.2D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 21.125178 2 C s 217 -18.608219 8 C s 133 16.748462 5 C pz 160 16.670557 6 C px 188 -13.129937 7 C s 132 11.276707 5 C py 75 8.984899 3 C pz 333 -8.320694 12 C s 249 8.187737 9 C pz 189 7.896618 7 C px Vector 127 Occ=0.000000D+00 E= 3.722324D-01 MO Center= -4.4D-01, -6.5D-02, -3.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -12.575373 11 N s 102 12.220029 4 C px 14 9.282793 1 C s 104 9.304327 4 C pz 275 8.598803 10 O s 218 6.889866 8 C px 131 -6.189293 5 C px 247 -6.142578 9 C px 188 -5.706673 7 C s 461 5.188290 24 H s Vector 128 Occ=0.000000D+00 E= 3.893051D-01 MO Center= 1.5D-01, 1.6D-01, 8.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 9.008521 2 C px 304 8.764375 11 N s 242 -8.040306 9 C s 14 7.829459 1 C s 247 -6.209456 9 C px 382 -5.337178 16 H s 442 5.171178 22 H s 402 -4.860402 18 H s 72 -4.503276 3 C s 101 -4.475016 4 C s Vector 129 Occ=0.000000D+00 E= 3.914508D-01 MO Center= -3.8D-01, -3.1D-01, -5.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.591669 2 C s 217 -15.634127 8 C s 160 12.559911 6 C px 14 11.560865 1 C s 46 10.906060 2 C pz 133 10.470318 5 C pz 159 9.575933 6 C s 132 8.143123 5 C py 189 7.546305 7 C px 249 7.405651 9 C pz Vector 130 Occ=0.000000D+00 E= 4.199915D-01 MO Center= -8.5D-01, -5.3D-01, -7.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -24.831719 6 C s 43 23.473078 2 C s 188 -18.893451 7 C s 14 -18.393113 1 C s 72 15.753845 3 C s 275 -14.674386 10 O s 101 14.507332 4 C s 247 12.735133 9 C px 220 11.046583 8 C pz 133 10.740092 5 C pz Vector 131 Occ=0.000000D+00 E= 4.280065D-01 MO Center= 8.7D-02, -2.2D-01, -8.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.343621 2 C s 14 -12.463990 1 C s 217 -12.268744 8 C s 188 -11.614925 7 C s 160 11.041978 6 C px 72 9.771181 3 C s 133 8.528119 5 C pz 68 8.229784 3 C s 101 8.142989 4 C s 132 7.351882 5 C py Vector 132 Occ=0.000000D+00 E= 4.354949D-01 MO Center= 4.2D-01, 7.7D-01, 1.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.364852 1 C s 44 8.569308 2 C px 382 -7.514928 16 H s 101 -5.934458 4 C s 159 5.676500 6 C s 217 -4.816403 8 C s 275 4.618462 10 O s 16 -4.576859 1 C py 184 4.297669 7 C s 72 -4.235263 3 C s Vector 133 Occ=0.000000D+00 E= 4.497651D-01 MO Center= -5.2D-02, -4.6D-01, -1.3D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.334132 2 C s 304 -7.747568 11 N s 39 -5.513571 2 C s 68 5.378218 3 C s 72 5.331882 3 C s 101 4.828897 4 C s 46 -4.488413 2 C pz 242 -4.334210 9 C s 126 4.267190 5 C s 45 -4.219366 2 C py Vector 134 Occ=0.000000D+00 E= 4.512825D-01 MO Center= 1.6D-01, 1.5D-01, -8.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.333202 1 C s 72 -10.451678 3 C s 46 9.565768 2 C pz 43 -9.509257 2 C s 101 -9.351393 4 C s 68 -6.959301 3 C s 45 -6.359442 2 C py 275 6.199359 10 O s 97 5.927429 4 C s 188 5.862368 7 C s Vector 135 Occ=0.000000D+00 E= 4.592285D-01 MO Center= 5.5D-01, 2.7D-01, 6.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.951090 1 C s 104 6.714928 4 C pz 43 6.373023 2 C s 159 -6.343350 6 C s 126 -6.036383 5 C s 218 -4.792171 8 C px 247 4.474342 9 C px 304 -4.393803 11 N s 39 4.368318 2 C s 103 4.136659 4 C py Vector 136 Occ=0.000000D+00 E= 4.712222D-01 MO Center= 1.7D-01, 1.1D-01, 2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.984152 1 C s 382 -6.256485 16 H s 68 -6.001301 3 C s 46 -5.704607 2 C pz 10 -5.595646 1 C s 39 5.399021 2 C s 45 -4.960309 2 C py 97 4.405503 4 C s 44 4.167311 2 C px 188 3.827097 7 C s Vector 137 Occ=0.000000D+00 E= 4.766863D-01 MO Center= -1.2D-01, 6.5D-01, 1.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.731946 6 C s 217 -5.902902 8 C s 39 -5.139848 2 C s 74 -4.952649 3 C py 43 -4.338198 2 C s 247 -4.273018 9 C px 275 4.261839 10 O s 15 4.078117 1 C px 131 -3.964890 5 C px 155 -3.871292 6 C s Vector 138 Occ=0.000000D+00 E= 4.780884D-01 MO Center= 6.2D-01, 2.8D-01, 4.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 15.963766 1 C s 46 8.794347 2 C pz 304 8.650407 11 N s 101 -8.223302 4 C s 72 -7.844543 3 C s 75 7.495839 3 C pz 97 5.991453 4 C s 159 5.775577 6 C s 16 -5.042945 1 C py 44 4.764337 2 C px Vector 139 Occ=0.000000D+00 E= 4.873368D-01 MO Center= 3.7D-01, 5.2D-01, 6.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.239251 2 C s 188 -15.302677 7 C s 217 -9.349344 8 C s 133 7.918747 5 C pz 72 7.665700 3 C s 160 7.465203 6 C px 333 7.069562 12 C s 46 6.886389 2 C pz 132 6.876247 5 C py 104 6.133878 4 C pz Vector 140 Occ=0.000000D+00 E= 4.983898D-01 MO Center= 6.0D-01, 1.2D-01, 2.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 13.039020 6 C s 46 9.081468 2 C pz 43 -8.759276 2 C s 39 -7.006852 2 C s 304 6.374988 11 N s 333 6.242481 12 C s 72 -5.516097 3 C s 73 -5.458079 3 C px 217 -4.939541 8 C s 220 -4.909177 8 C pz Vector 141 Occ=0.000000D+00 E= 5.029820D-01 MO Center= -3.1D-02, 1.6D-01, -8.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 22.229559 2 C s 188 -16.577658 7 C s 72 14.527232 3 C s 101 13.935167 4 C s 14 -11.807092 1 C s 133 9.490643 5 C pz 159 -9.322532 6 C s 304 -9.229763 11 N s 247 8.471465 9 C px 130 8.176331 5 C s Vector 142 Occ=0.000000D+00 E= 5.129984D-01 MO Center= 5.9D-02, -1.9D-01, -9.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 17.458776 1 C s 10 10.435622 1 C s 75 8.522146 3 C pz 45 -7.603602 2 C py 39 -7.470815 2 C s 72 -6.252004 3 C s 213 -6.064270 8 C s 184 5.901134 7 C s 304 -5.468556 11 N s 104 5.233838 4 C pz Vector 143 Occ=0.000000D+00 E= 5.175020D-01 MO Center= -1.5D-02, 5.8D-01, 7.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 -8.415759 8 C s 126 7.860337 5 C s 159 6.766719 6 C s 333 -5.616161 12 C s 103 -5.130657 4 C py 43 5.045907 2 C s 402 4.846720 18 H s 304 -4.645479 11 N s 160 4.603684 6 C px 73 -4.533344 3 C px Vector 144 Occ=0.000000D+00 E= 5.198214D-01 MO Center= 3.1D-01, 6.6D-01, 1.2D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 8.934477 11 N s 155 -7.909976 6 C s 184 6.891289 7 C s 213 -6.858414 8 C s 126 5.443720 5 C s 14 5.397231 1 C s 75 5.178598 3 C pz 101 -4.647440 4 C s 249 4.317471 9 C pz 68 -4.219821 3 C s Vector 145 Occ=0.000000D+00 E= 5.291095D-01 MO Center= 6.1D-01, 2.6D-01, 4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 10.011911 12 C s 46 7.984409 2 C pz 217 -7.968383 8 C s 242 -6.231315 9 C s 97 5.904311 4 C s 101 -5.696790 4 C s 184 -5.331156 7 C s 382 5.078743 16 H s 159 5.024916 6 C s 160 4.918651 6 C px Vector 146 Occ=0.000000D+00 E= 5.418037D-01 MO Center= 1.5D-01, -3.2D-02, -4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -8.853787 7 C s 43 8.516682 2 C s 304 -7.311413 11 N s 217 -6.419726 8 C s 160 5.397189 6 C px 104 5.281507 4 C pz 10 5.245748 1 C s 133 4.843129 5 C pz 102 4.739900 4 C px 75 4.612441 3 C pz Vector 147 Occ=0.000000D+00 E= 5.445716D-01 MO Center= -2.0D-01, 2.2D-01, -7.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.091320 3 C s 74 -7.944675 3 C py 43 -7.069369 2 C s 372 5.676451 15 H s 17 5.193452 1 C pz 217 4.882527 8 C s 46 -4.681743 2 C pz 72 -4.261966 3 C s 103 3.866875 4 C py 14 3.835198 1 C s Vector 148 Occ=0.000000D+00 E= 5.516306D-01 MO Center= 1.7D-03, -3.5D-01, -1.4D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.633494 2 C s 329 4.189478 12 C s 333 -3.767335 12 C s 46 -3.455424 2 C pz 104 -3.470702 4 C pz 97 -3.432600 4 C s 14 -3.119864 1 C s 68 2.904052 3 C s 10 -2.687248 1 C s 491 -2.486924 27 H s Vector 149 Occ=0.000000D+00 E= 5.561734D-01 MO Center= 3.0D-01, 3.8D-01, -6.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 -6.103801 16 H s 43 5.710472 2 C s 159 -5.595102 6 C s 39 -4.780766 2 C s 451 -4.463626 23 H s 188 -4.074781 7 C s 275 3.997775 10 O s 14 -3.895532 1 C s 300 3.506631 11 N s 73 -3.481707 3 C px Vector 150 Occ=0.000000D+00 E= 5.608791D-01 MO Center= -2.9D-01, -2.3D-01, -1.6D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -6.507862 4 C s 14 6.012860 1 C s 333 6.013508 12 C s 43 -5.438541 2 C s 242 4.378172 9 C s 304 -3.914397 11 N s 10 3.762982 1 C s 72 -3.778769 3 C s 101 -3.780932 4 C s 160 -3.685218 6 C px Vector 151 Occ=0.000000D+00 E= 5.678481D-01 MO Center= 2.2D-01, 4.7D-01, 4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.372626 2 C s 188 -11.028267 7 C s 217 -10.407622 8 C s 133 8.531155 5 C pz 160 8.204412 6 C px 72 7.103443 3 C s 14 -6.977020 1 C s 101 6.967216 4 C s 103 6.113229 4 C py 75 5.719140 3 C pz Vector 152 Occ=0.000000D+00 E= 5.695274D-01 MO Center= 3.2D-02, 6.2D-01, -3.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.081346 1 C s 304 6.842997 11 N s 97 6.274261 4 C s 159 -6.270163 6 C s 39 -6.198033 2 C s 68 -5.434695 3 C s 275 5.390005 10 O s 329 -5.212523 12 C s 46 4.640604 2 C pz 75 4.397030 3 C pz Vector 153 Occ=0.000000D+00 E= 5.733975D-01 MO Center= 1.3D-02, 4.3D-01, -3.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 8.136899 8 C s 46 -5.375337 2 C pz 160 -4.949457 6 C px 189 -4.743975 7 C px 213 4.625713 8 C s 104 -4.464203 4 C pz 188 4.348820 7 C s 103 -4.221880 4 C py 16 4.110642 1 C py 126 4.068917 5 C s Vector 154 Occ=0.000000D+00 E= 5.776232D-01 MO Center= 9.2D-02, 5.2D-01, 9.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.865272 7 C s 155 -8.167694 6 C s 14 -5.490203 1 C s 43 4.950503 2 C s 213 -4.926601 8 C s 101 4.896871 4 C s 304 -4.133030 11 N s 46 -3.927730 2 C pz 39 3.886201 2 C s 72 3.855050 3 C s Vector 155 Occ=0.000000D+00 E= 5.865889D-01 MO Center= -1.2D-01, 5.5D-01, -1.2D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 11.091830 12 C s 333 9.568051 12 C s 14 8.811986 1 C s 75 8.421157 3 C pz 217 -7.670068 8 C s 184 -6.504196 7 C s 46 6.309932 2 C pz 159 6.031552 6 C s 213 5.764022 8 C s 155 5.077964 6 C s Vector 156 Occ=0.000000D+00 E= 5.917861D-01 MO Center= -1.6D-01, -1.9D-01, -8.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 13.904553 1 C s 46 8.606000 2 C pz 72 -7.629141 3 C s 75 7.326937 3 C pz 43 -7.102226 2 C s 101 -6.702498 4 C s 333 6.059826 12 C s 382 5.875222 16 H s 242 -5.334339 9 C s 217 5.076269 8 C s Vector 157 Occ=0.000000D+00 E= 5.921424D-01 MO Center= -8.6D-02, -5.0D-01, -7.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.879266 1 C s 159 -7.205596 6 C s 75 7.110698 3 C pz 242 4.739822 9 C s 155 4.494818 6 C s 104 4.347834 4 C pz 275 4.357618 10 O s 184 -4.270081 7 C s 220 4.263499 8 C pz 103 4.174018 4 C py Vector 158 Occ=0.000000D+00 E= 5.939128D-01 MO Center= -1.4D-01, -2.8D-01, -1.3D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 8.186739 2 C pz 329 -7.667828 12 C s 382 5.653801 16 H s 304 4.802150 11 N s 68 3.915836 3 C s 74 3.855177 3 C py 97 -3.553105 4 C s 44 -2.990378 2 C px 184 2.946720 7 C s 188 -2.905905 7 C s Vector 159 Occ=0.000000D+00 E= 6.109204D-01 MO Center= 1.2D-01, 4.8D-01, -8.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 6.778845 2 C pz 104 5.996166 4 C pz 188 -4.642643 7 C s 184 -4.319837 7 C s 213 4.200311 8 C s 333 4.136980 12 C s 97 3.957260 4 C s 39 -3.696977 2 C s 131 -3.713450 5 C px 159 -3.700267 6 C s Vector 160 Occ=0.000000D+00 E= 6.197714D-01 MO Center= -6.6D-02, -3.8D-01, -1.9D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 18.475626 12 C s 329 16.585784 12 C s 304 -11.858513 11 N s 43 7.809279 2 C s 188 -6.532600 7 C s 133 5.879269 5 C pz 159 -4.999493 6 C s 74 4.779667 3 C py 39 -4.599044 2 C s 72 4.555762 3 C s Vector 161 Occ=0.000000D+00 E= 6.237568D-01 MO Center= 3.6D-01, 2.1D-02, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.613231 2 C s 217 -6.671076 8 C s 159 6.394188 6 C s 333 4.355693 12 C s 329 4.149950 12 C s 160 4.086075 6 C px 191 -3.860353 7 C pz 304 -3.837981 11 N s 189 3.426751 7 C px 35 -3.088934 2 C s Vector 162 Occ=0.000000D+00 E= 6.286181D-01 MO Center= 8.8D-01, 8.0D-01, 1.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.869066 1 C s 242 5.409592 9 C s 104 5.344919 4 C pz 72 -4.910417 3 C s 46 4.845913 2 C pz 184 4.491422 7 C s 101 -4.382461 4 C s 16 -3.896970 1 C py 74 -3.907256 3 C py 45 -3.341572 2 C py Vector 163 Occ=0.000000D+00 E= 6.358053D-01 MO Center= 3.8D-01, -1.9D-01, -6.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -12.281616 6 C s 188 -11.526053 7 C s 43 11.318780 2 C s 213 -9.948313 8 C s 103 8.220997 4 C py 75 8.051327 3 C pz 247 7.578918 9 C px 242 7.098970 9 C s 46 6.923983 2 C pz 104 5.837672 4 C pz Vector 164 Occ=0.000000D+00 E= 6.383604D-01 MO Center= 2.0D-01, -2.6D-01, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 16.114442 6 C s 217 -15.044193 8 C s 189 10.570520 7 C px 160 8.270750 6 C px 126 8.089467 5 C s 333 -6.964608 12 C s 220 -6.672128 8 C pz 10 6.440613 1 C s 46 -6.358791 2 C pz 191 -5.819947 7 C pz Vector 165 Occ=0.000000D+00 E= 6.420576D-01 MO Center= 4.3D-01, 5.3D-01, 9.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 6.213178 12 C s 74 6.156812 3 C py 382 5.444166 16 H s 46 4.781813 2 C pz 75 4.326207 3 C pz 247 4.179913 9 C px 188 -4.081713 7 C s 242 -3.929006 9 C s 442 -3.782092 22 H s 44 -3.627353 2 C px Vector 166 Occ=0.000000D+00 E= 6.451017D-01 MO Center= 6.7D-01, 5.6D-01, 8.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 9.184165 8 C s 159 -8.705977 6 C s 10 -8.027045 1 C s 39 8.030019 2 C s 14 -7.923043 1 C s 189 -6.360178 7 C px 44 5.028341 2 C px 126 -4.462979 5 C s 219 4.280328 8 C py 162 -4.104677 6 C pz Vector 167 Occ=0.000000D+00 E= 6.515168D-01 MO Center= 2.5D-01, 3.8D-01, 8.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 17.809187 8 C s 159 -14.007675 6 C s 155 11.954147 6 C s 126 -10.817175 5 C s 189 -10.622785 7 C px 160 -10.559402 6 C px 213 -9.816623 8 C s 102 -7.112859 4 C px 14 -6.488995 1 C s 68 -6.416676 3 C s Vector 168 Occ=0.000000D+00 E= 6.582063D-01 MO Center= -2.6D-02, -5.5D-02, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.024403 5 C s 184 -7.091738 7 C s 242 6.952729 9 C s 97 -6.436208 4 C s 43 -5.909753 2 C s 188 5.601036 7 C s 14 -4.833170 1 C s 68 -4.569863 3 C s 461 4.410236 24 H s 304 -4.128902 11 N s Vector 169 Occ=0.000000D+00 E= 6.629721D-01 MO Center= 6.1D-02, 4.2D-01, 1.3D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -7.718705 7 C s 74 7.555364 3 C py 75 7.496171 3 C pz 213 6.525167 8 C s 43 6.042296 2 C s 45 -5.791380 2 C py 133 5.359240 5 C pz 14 4.983578 1 C s 275 -4.741307 10 O s 132 4.703795 5 C py Vector 170 Occ=0.000000D+00 E= 6.697723D-01 MO Center= -1.1D-01, 1.7D-01, -4.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.245231 1 C s 10 8.618451 1 C s 189 -7.110616 7 C px 304 -6.900046 11 N s 217 4.949108 8 C s 249 -4.947320 9 C pz 461 4.801665 24 H s 361 -4.683968 14 H s 72 -4.535179 3 C s 101 -4.442839 4 C s Vector 171 Occ=0.000000D+00 E= 6.727476D-01 MO Center= 5.4D-01, 4.0D-01, 5.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.315808 1 C s 155 8.203526 6 C s 218 -6.528721 8 C px 160 -6.021158 6 C px 191 5.269401 7 C pz 249 5.273989 9 C pz 10 4.657171 1 C s 213 -4.585871 8 C s 39 4.341939 2 C s 44 4.051549 2 C px Vector 172 Occ=0.000000D+00 E= 6.750189D-01 MO Center= 7.9D-02, 5.2D-01, 8.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.637996 1 C s 10 8.280142 1 C s 155 -7.734387 6 C s 46 7.434438 2 C pz 131 7.323080 5 C px 43 -6.807802 2 C s 72 -6.471762 3 C s 191 5.791712 7 C pz 160 -5.480319 6 C px 101 -5.442377 4 C s Vector 173 Occ=0.000000D+00 E= 6.793792D-01 MO Center= -4.7D-02, 2.3D-01, 6.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.886492 2 C s 160 10.431880 6 C px 72 7.957929 3 C s 133 7.036622 5 C pz 188 -7.047680 7 C s 132 6.850384 5 C py 217 -6.620227 8 C s 14 -6.409242 1 C s 101 6.292904 4 C s 218 6.177894 8 C px Vector 174 Occ=0.000000D+00 E= 6.876226D-01 MO Center= 8.4D-01, 6.6D-02, 6.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 -11.675824 8 C s 46 11.148341 2 C pz 160 8.676389 6 C px 249 8.072990 9 C pz 382 8.028988 16 H s 39 -7.935684 2 C s 189 7.781418 7 C px 159 7.397821 6 C s 333 7.135423 12 C s 45 7.017692 2 C py Vector 175 Occ=0.000000D+00 E= 6.932053D-01 MO Center= 7.8D-01, -5.8D-01, 4.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 247 -16.824711 9 C px 14 15.861270 1 C s 159 15.078396 6 C s 43 -13.833549 2 C s 72 -12.405157 3 C s 102 12.366363 4 C px 188 11.348060 7 C s 45 -10.826571 2 C py 68 -10.220836 3 C s 218 9.910493 8 C px Vector 176 Occ=0.000000D+00 E= 7.003335D-01 MO Center= 1.1D-01, 2.0D-01, 6.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 -12.682778 8 C s 160 11.671602 6 C px 159 9.959821 6 C s 131 -8.420766 5 C px 133 7.362569 5 C pz 249 7.367094 9 C pz 220 -6.957640 8 C pz 68 6.059861 3 C s 247 -6.067917 9 C px 189 5.927056 7 C px Vector 177 Occ=0.000000D+00 E= 7.048543D-01 MO Center= 1.7D-01, 2.9D-01, 4.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.271188 1 C s 75 5.747952 3 C pz 126 5.705372 5 C s 382 -5.635781 16 H s 102 4.873831 4 C px 72 -4.765959 3 C s 242 -4.548991 9 C s 304 4.427038 11 N s 45 -4.019772 2 C py 97 -3.564883 4 C s Vector 178 Occ=0.000000D+00 E= 7.108099D-01 MO Center= -1.1D-01, -1.7D-01, -6.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 19.399849 1 C s 45 -8.073870 2 C py 97 7.412251 4 C s 101 -7.397608 4 C s 72 -7.250545 3 C s 217 7.042698 8 C s 39 6.918599 2 C s 130 -6.881664 5 C s 188 6.728818 7 C s 304 -6.530780 11 N s Vector 179 Occ=0.000000D+00 E= 7.219657D-01 MO Center= -4.8D-02, -8.1D-02, 9.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 14.931209 6 C s 217 -13.340437 8 C s 14 12.173821 1 C s 68 -9.698040 3 C s 160 9.435489 6 C px 189 8.162211 7 C px 75 7.447147 3 C pz 220 -7.416050 8 C pz 39 6.425256 2 C s 246 -5.986998 9 C s Vector 180 Occ=0.000000D+00 E= 7.250199D-01 MO Center= 2.3D-01, 5.7D-03, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.083566 2 C s 188 -12.435708 7 C s 10 -10.033222 1 C s 159 -9.882674 6 C s 72 9.618819 3 C s 97 -8.142423 4 C s 74 7.780711 3 C py 133 7.322422 5 C pz 101 7.277130 4 C s 247 7.277165 9 C px Vector 181 Occ=0.000000D+00 E= 7.387906D-01 MO Center= 2.1D-01, 2.9D-01, 2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.728243 1 C s 333 -7.952394 12 C s 45 -7.849590 2 C py 46 -7.228349 2 C pz 304 -6.963298 11 N s 10 6.453527 1 C s 126 -6.074595 5 C s 103 4.176807 4 C py 97 3.944496 4 C s 75 3.813389 3 C pz Vector 182 Occ=0.000000D+00 E= 7.472090D-01 MO Center= -1.1D-01, -3.6D-01, -6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 18.065825 11 N s 68 -11.385660 3 C s 44 9.082323 2 C px 275 8.578651 10 O s 242 -6.580405 9 C s 126 5.427697 5 C s 247 -5.359542 9 C px 381 -5.214701 16 H s 73 -5.076960 3 C px 39 -5.040536 2 C s Vector 183 Occ=0.000000D+00 E= 7.526405D-01 MO Center= -1.9D-01, -2.8D-01, -5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 28.623090 2 C s 188 -18.994973 7 C s 304 -17.599657 11 N s 72 16.513606 3 C s 133 13.615864 5 C pz 101 13.411526 4 C s 217 -11.964062 8 C s 160 11.383822 6 C px 132 10.529935 5 C py 159 -9.768801 6 C s Vector 184 Occ=0.000000D+00 E= 7.642609D-01 MO Center= 2.3D-01, 2.0D-01, 4.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.296441 3 C s 43 -8.197074 2 C s 10 -7.463783 1 C s 184 -7.121547 7 C s 188 6.878145 7 C s 39 6.537808 2 C s 14 5.599791 1 C s 242 -5.062141 9 C s 133 -4.538834 5 C pz 217 4.529015 8 C s Vector 185 Occ=0.000000D+00 E= 7.680683D-01 MO Center= 9.7D-02, -1.3D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 11.263811 3 C pz 184 -8.196739 7 C s 43 7.977826 2 C s 329 7.634528 12 C s 14 7.075944 1 C s 188 -6.720431 7 C s 133 6.658312 5 C pz 213 6.637450 8 C s 10 5.990107 1 C s 45 -5.821568 2 C py Vector 186 Occ=0.000000D+00 E= 7.776000D-01 MO Center= 1.5D-03, 1.1D-02, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.621078 2 C s 188 -11.676621 7 C s 68 -9.346276 3 C s 304 -9.355167 11 N s 159 -7.692008 6 C s 133 7.493235 5 C pz 72 6.780049 3 C s 242 -6.484125 9 C s 101 5.763378 4 C s 132 5.376586 5 C py Vector 187 Occ=0.000000D+00 E= 7.907655D-01 MO Center= 4.2D-01, 2.7D-01, 6.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.502776 1 C s 155 -9.859998 6 C s 184 8.081777 7 C s 242 8.064709 9 C s 126 6.605952 5 C s 97 -6.128660 4 C s 159 5.690629 6 C s 213 -5.639513 8 C s 218 5.041770 8 C px 333 -4.585743 12 C s Vector 188 Occ=0.000000D+00 E= 7.971308D-01 MO Center= 2.7D-01, 5.3D-01, 9.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.726821 5 C s 213 -9.689232 8 C s 39 -9.504398 2 C s 155 -8.834508 6 C s 10 8.661040 1 C s 46 -6.433853 2 C pz 217 6.275561 8 C s 242 5.480972 9 C s 189 -5.389396 7 C px 329 5.287403 12 C s Vector 189 Occ=0.000000D+00 E= 8.039454D-01 MO Center= 1.0D+00, 6.0D-01, 1.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 17.236570 8 C s 159 -11.984261 6 C s 160 -10.960158 6 C px 189 -9.602164 7 C px 39 8.699132 2 C s 43 -7.910279 2 C s 243 -7.280594 9 C px 185 6.541193 7 C px 98 -6.138448 4 C px 220 6.112639 8 C pz Vector 190 Occ=0.000000D+00 E= 8.100391D-01 MO Center= 1.8D-01, -5.3D-03, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.224913 5 C s 217 -8.899466 8 C s 39 8.188398 2 C s 97 -6.503489 4 C s 160 6.218843 6 C px 68 -5.771676 3 C s 43 5.426237 2 C s 100 -5.303292 4 C pz 14 -4.772537 1 C s 159 4.703206 6 C s Vector 191 Occ=0.000000D+00 E= 8.273203D-01 MO Center= -1.4D-02, 1.2D-01, -5.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.383093 1 C s 304 7.205981 11 N s 39 -6.715372 2 C s 43 -6.381811 2 C s 97 5.854556 4 C s 68 -5.676097 3 C s 242 -5.564265 9 C s 72 -5.267237 3 C s 188 5.041021 7 C s 46 -4.854007 2 C pz Vector 192 Occ=0.000000D+00 E= 8.407003D-01 MO Center= -1.3D-01, -2.6D-01, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 11.063810 11 N s 68 9.018041 3 C s 97 -7.450093 4 C s 14 -7.238647 1 C s 300 -6.471187 11 N s 10 -5.878432 1 C s 43 -5.341818 2 C s 45 4.844731 2 C py 46 4.731113 2 C pz 329 -4.645542 12 C s Vector 193 Occ=0.000000D+00 E= 8.573526D-01 MO Center= -1.7D-01, -2.0D-01, -4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.104967 5 C s 10 7.034706 1 C s 97 -6.611847 4 C s 300 5.852276 11 N s 159 4.780329 6 C s 14 4.473809 1 C s 217 -4.196159 8 C s 304 -4.056305 11 N s 100 -3.997289 4 C pz 247 -3.918190 9 C px Vector 194 Occ=0.000000D+00 E= 8.705355D-01 MO Center= -3.0D-01, -2.2D-01, -1.0D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 15.479901 2 C s 10 -8.962840 1 C s 14 -6.244134 1 C s 75 -5.919277 3 C pz 329 -5.494955 12 C s 275 -5.450976 10 O s 102 -4.747614 4 C px 97 -4.061109 4 C s 12 3.586719 1 C py 98 3.593451 4 C px Vector 195 Occ=0.000000D+00 E= 8.817662D-01 MO Center= 8.9D-02, -3.4D-02, 4.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.748971 4 C s 242 -12.919000 9 C s 10 -8.372916 1 C s 159 6.401820 6 C s 243 5.981726 9 C px 275 5.847118 10 O s 329 -5.457872 12 C s 98 4.878215 4 C px 68 -4.266226 3 C s 247 -4.096551 9 C px Vector 196 Occ=0.000000D+00 E= 8.846618D-01 MO Center= -4.3D-01, -4.9D-01, -6.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 9.844896 11 N s 275 7.238687 10 O s 188 5.565934 7 C s 304 -5.486315 11 N s 14 5.080360 1 C s 129 4.851258 5 C pz 329 -4.824545 12 C s 98 -4.548974 4 C px 75 -4.266423 3 C pz 73 -4.056241 3 C px Vector 197 Occ=0.000000D+00 E= 8.952479D-01 MO Center= -6.3D-02, -4.3D-01, -1.2D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 6.783455 9 C s 126 -6.330308 5 C s 98 -5.931187 4 C px 97 -5.850658 4 C s 304 -5.750549 11 N s 243 -4.224904 9 C px 43 3.927035 2 C s 300 3.840309 11 N s 131 3.149465 5 C px 333 -3.032542 12 C s Vector 198 Occ=0.000000D+00 E= 9.301928D-01 MO Center= 4.3D-01, -7.7D-02, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 20.065296 3 C s 39 -10.085095 2 C s 98 7.468856 4 C px 43 -7.356163 2 C s 243 5.320112 9 C px 188 4.396584 7 C s 64 -4.075391 3 C s 74 -4.030650 3 C py 217 4.018594 8 C s 72 -3.775794 3 C s Vector 199 Occ=0.000000D+00 E= 9.444898D-01 MO Center= -1.8D-01, -3.1D-02, -4.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 3.940157 5 C pz 43 -3.345674 2 C s 243 -3.251931 9 C px 128 3.145269 5 C py 156 2.932886 6 C px 188 2.913399 7 C s 98 -2.833701 4 C px 97 2.764619 4 C s 126 -2.739503 5 C s 217 2.604307 8 C s Vector 200 Occ=0.000000D+00 E= 9.484536D-01 MO Center= 3.3D-01, 1.6D-01, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 6.855871 9 C s 126 -5.789569 5 C s 214 5.124782 8 C px 97 4.821230 4 C s 304 4.603142 11 N s 10 4.400710 1 C s 127 -4.403177 5 C px 156 3.743188 6 C px 43 -3.583545 2 C s 213 -3.438641 8 C s Vector 201 Occ=0.000000D+00 E= 9.601348D-01 MO Center= 9.0D-02, -3.7D-02, -1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -10.582742 3 C s 39 10.355011 2 C s 97 -6.069372 4 C s 304 5.502700 11 N s 184 -5.092673 7 C s 275 4.047486 10 O s 300 -3.649111 11 N s 329 3.430603 12 C s 98 -3.231278 4 C px 187 2.996799 7 C pz Vector 202 Occ=0.000000D+00 E= 9.694417D-01 MO Center= -3.3D-01, -2.3D-01, -4.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 4.638306 3 C py 100 4.651631 4 C pz 129 3.713678 5 C pz 99 3.490937 4 C py 97 3.326169 4 C s 103 -3.339536 4 C py 46 3.220809 2 C pz 275 -2.951196 10 O s 333 2.891447 12 C s 128 2.830350 5 C py Vector 203 Occ=0.000000D+00 E= 9.765680D-01 MO Center= -1.8D-01, 2.0D-01, -9.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.983965 3 C s 46 -4.846146 2 C pz 14 -4.678397 1 C s 39 -3.902990 2 C s 104 -3.847343 4 C pz 333 -3.263082 12 C s 100 3.014964 4 C pz 102 -2.971893 4 C px 213 2.791489 8 C s 184 -2.732524 7 C s Vector 204 Occ=0.000000D+00 E= 9.941430D-01 MO Center= 2.1D-01, -8.7D-02, 1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.898505 3 C s 39 -7.941818 2 C s 159 7.279628 6 C s 155 6.430736 6 C s 217 -6.269962 8 C s 98 5.962991 4 C px 160 4.669451 6 C px 127 -4.488710 5 C px 245 4.256539 9 C pz 189 4.097973 7 C px Vector 205 Occ=0.000000D+00 E= 9.979573D-01 MO Center= 1.0D-01, 9.8D-02, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.426405 5 C s 155 -3.926818 6 C s 127 3.527856 5 C px 103 -3.114495 4 C py 242 -2.867939 9 C s 275 -2.874387 10 O s 102 -2.675115 4 C px 39 -2.570838 2 C s 75 -2.567870 3 C pz 213 2.478853 8 C s Vector 206 Occ=0.000000D+00 E= 1.012315D+00 MO Center= -2.6D-01, 1.1D-01, 5.1D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.434226 5 C s 39 -4.613921 2 C s 98 4.256064 4 C px 159 -4.080719 6 C s 184 3.186915 7 C s 43 3.164032 2 C s 46 2.997069 2 C pz 100 -2.677318 4 C pz 131 2.690643 5 C px 247 2.667627 9 C px Vector 207 Occ=0.000000D+00 E= 1.020092D+00 MO Center= -1.4D-01, -3.0D-01, -3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.163411 4 C s 329 -5.046381 12 C s 98 -3.898619 4 C px 71 -3.825157 3 C pz 242 3.657775 9 C s 43 -3.522218 2 C s 188 3.504660 7 C s 39 -3.459979 2 C s 129 2.851095 5 C pz 128 2.742535 5 C py Vector 208 Occ=0.000000D+00 E= 1.024705D+00 MO Center= -1.5D-01, -1.8D-02, -2.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.574262 2 C s 43 -7.391705 2 C s 242 6.463447 9 C s 213 -6.279728 8 C s 14 5.952535 1 C s 159 5.960445 6 C s 188 5.950175 7 C s 72 -5.611827 3 C s 184 5.214290 7 C s 155 -5.081877 6 C s Vector 209 Occ=0.000000D+00 E= 1.040010D+00 MO Center= 1.1D-01, 3.9D-02, 5.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.210115 2 C s 68 -6.484304 3 C s 10 -4.638206 1 C s 74 -4.099946 3 C py 126 3.894489 5 C s 382 -3.895648 16 H s 44 3.478057 2 C px 275 3.139487 10 O s 242 3.074392 9 C s 442 2.877603 22 H s Vector 210 Occ=0.000000D+00 E= 1.053030D+00 MO Center= 8.2D-01, 9.8D-01, 1.9D+00, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.604446 3 C s 300 3.135006 11 N s 14 -2.569977 1 C s 242 2.514301 9 C s 39 -2.388772 2 C s 10 -2.207365 1 C s 97 -2.123212 4 C s 99 2.120680 4 C py 186 -2.091470 7 C py 41 1.936037 2 C py Vector 211 Occ=0.000000D+00 E= 1.056873D+00 MO Center= -2.4D-01, -1.2D-01, -4.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.827029 1 C s 98 6.712234 4 C px 10 6.574547 1 C s 71 6.500939 3 C pz 242 -6.487865 9 C s 329 6.350990 12 C s 333 5.661035 12 C s 300 -5.329685 11 N s 41 -5.059160 2 C py 99 3.796239 4 C py Vector 212 Occ=0.000000D+00 E= 1.062821D+00 MO Center= -1.0D-01, -5.3D-03, -2.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.791937 4 C s 100 -4.242351 4 C pz 46 -4.081831 2 C pz 99 -3.867226 4 C py 300 -3.375101 11 N s 184 -3.263957 7 C s 275 -2.894455 10 O s 126 2.756935 5 C s 103 -2.545154 4 C py 69 -2.506862 3 C px Vector 213 Occ=0.000000D+00 E= 1.070785D+00 MO Center= 2.1D-01, 1.4D-01, 2.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.869142 2 C s 10 7.379124 1 C s 188 -7.365075 7 C s 39 -6.645571 2 C s 68 6.415837 3 C s 217 -6.220956 8 C s 304 -6.034722 11 N s 242 -5.646828 9 C s 160 4.981106 6 C px 98 4.805726 4 C px Vector 214 Occ=0.000000D+00 E= 1.080758D+00 MO Center= 1.4D-01, 1.2D-01, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.412973 3 C s 126 -7.741533 5 C s 14 -5.715189 1 C s 300 4.988597 11 N s 329 -4.617686 12 C s 39 -4.552604 2 C s 10 -4.364762 1 C s 100 4.358750 4 C pz 213 -4.301558 8 C s 304 4.018400 11 N s Vector 215 Occ=0.000000D+00 E= 1.086421D+00 MO Center= 1.0D-01, 1.5D-01, 5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 10.557104 9 C s 184 8.205654 7 C s 97 -6.559031 4 C s 68 -5.813458 3 C s 213 -5.684558 8 C s 10 5.444406 1 C s 14 5.221524 1 C s 155 -4.553888 6 C s 275 4.229848 10 O s 98 -3.958424 4 C px Vector 216 Occ=0.000000D+00 E= 1.101070D+00 MO Center= -4.1D-01, -2.9D-01, -9.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.393269 4 C s 126 -12.703378 5 C s 242 -11.850548 9 C s 184 -10.766631 7 C s 155 8.486121 6 C s 213 8.059630 8 C s 275 5.556792 10 O s 127 -5.439954 5 C px 243 5.153088 9 C px 214 -4.768297 8 C px Vector 217 Occ=0.000000D+00 E= 1.118711D+00 MO Center= 1.7D-01, 7.5D-02, -5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 9.062234 9 C s 213 -7.495313 8 C s 39 6.866732 2 C s 184 6.203154 7 C s 97 -5.077925 4 C s 214 3.402674 8 C px 68 3.300096 3 C s 187 -3.167636 7 C pz 14 3.122841 1 C s 333 -3.038430 12 C s Vector 218 Occ=0.000000D+00 E= 1.127824D+00 MO Center= 1.8D-01, 2.0D-02, 3.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.290998 5 C s 155 -10.328995 6 C s 39 7.027526 2 C s 275 -6.878394 10 O s 97 -6.772311 4 C s 300 -6.517624 11 N s 127 6.108655 5 C px 184 5.758152 7 C s 98 5.143605 4 C px 71 4.355497 3 C pz Vector 219 Occ=0.000000D+00 E= 1.132601D+00 MO Center= 1.2D-01, 1.6D-01, 5.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 11.196293 6 C s 184 -10.138873 7 C s 14 -9.506369 1 C s 213 9.072626 8 C s 126 -8.938198 5 C s 10 -8.247826 1 C s 39 6.774313 2 C s 275 -6.284810 10 O s 242 -6.066956 9 C s 72 5.518573 3 C s Vector 220 Occ=0.000000D+00 E= 1.140306D+00 MO Center= -1.6D-01, 2.2D-01, -5.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 13.336965 9 C s 213 -9.405795 8 C s 98 -8.233974 4 C px 126 -4.704976 5 C s 43 -4.528891 2 C s 184 4.315862 7 C s 188 4.289254 7 C s 214 3.793190 8 C px 133 -3.445989 5 C pz 69 3.358196 3 C px Vector 221 Occ=0.000000D+00 E= 1.149039D+00 MO Center= -5.6D-02, -1.6D-01, -8.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.625174 2 C s 188 -7.341130 7 C s 72 6.827944 3 C s 213 6.545411 8 C s 159 -6.103690 6 C s 155 5.189404 6 C s 247 5.092015 9 C px 100 -5.041028 4 C pz 184 -5.018005 7 C s 133 4.523408 5 C pz Vector 222 Occ=0.000000D+00 E= 1.158054D+00 MO Center= -6.7D-01, -6.4D-01, -1.2D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.478886 10 O s 10 -4.146447 1 C s 126 3.598413 5 C s 271 -3.440303 10 O s 68 -2.842067 3 C s 217 -2.761328 8 C s 46 2.737974 2 C pz 330 -2.555184 12 C px 304 2.414170 11 N s 14 2.399148 1 C s Vector 223 Occ=0.000000D+00 E= 1.162764D+00 MO Center= 2.0D-01, 2.2D-01, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.934406 4 C s 155 15.866554 6 C s 184 -15.645758 7 C s 213 14.785602 8 C s 126 -11.818049 5 C s 242 -11.669904 9 C s 214 -7.092864 8 C px 127 -5.993778 5 C px 156 5.010500 6 C px 158 -4.694302 6 C pz Vector 224 Occ=0.000000D+00 E= 1.168309D+00 MO Center= 2.3D-01, 9.2D-02, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 14.674545 9 C s 155 -14.267207 6 C s 126 13.064623 5 C s 184 11.212931 7 C s 213 -10.343694 8 C s 97 -8.767582 4 C s 68 -8.032957 3 C s 43 -6.519822 2 C s 127 6.110058 5 C px 100 -5.853233 4 C pz Vector 225 Occ=0.000000D+00 E= 1.180640D+00 MO Center= 1.9D-01, 4.7D-02, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 14.917159 8 C s 97 12.353682 4 C s 126 -12.177515 5 C s 242 -11.634837 9 C s 184 -9.821610 7 C s 39 -9.066068 2 C s 188 -6.748937 7 C s 214 -6.712281 8 C px 43 6.649471 2 C s 155 6.640628 6 C s Vector 226 Occ=0.000000D+00 E= 1.182180D+00 MO Center= -1.1D-01, -2.5D-01, -6.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.412342 5 C s 184 19.973322 7 C s 155 -18.841518 6 C s 242 18.931943 9 C s 213 -18.476586 8 C s 97 -14.896070 4 C s 100 -10.366348 4 C pz 127 10.100349 5 C px 214 8.582163 8 C px 99 -7.422428 4 C py Vector 227 Occ=0.000000D+00 E= 1.189562D+00 MO Center= -2.2D-01, 2.7D-01, 6.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.344224 7 C s 97 -6.790969 4 C s 213 -5.600007 8 C s 242 4.234066 9 C s 98 -4.132862 4 C px 156 -3.521477 6 C px 103 -3.381857 4 C py 275 -3.375023 10 O s 68 -3.323057 3 C s 100 -2.927724 4 C pz Vector 228 Occ=0.000000D+00 E= 1.199205D+00 MO Center= 6.0D-02, 2.1D-01, -5.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 26.183716 8 C s 155 25.408737 6 C s 242 -25.044967 9 C s 126 -22.523273 5 C s 97 21.276155 4 C s 184 -19.720015 7 C s 214 -11.254685 8 C px 127 -10.431874 5 C px 10 9.058499 1 C s 245 -8.713908 9 C pz Vector 229 Occ=0.000000D+00 E= 1.215666D+00 MO Center= 2.6D-01, 1.3D-01, 4.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.240965 3 C s 242 -12.365122 9 C s 155 11.987404 6 C s 98 8.999551 4 C px 184 -7.751151 7 C s 100 7.063544 4 C pz 126 -6.569476 5 C s 39 -6.015412 2 C s 99 5.584468 4 C py 127 -5.346315 5 C px Vector 230 Occ=0.000000D+00 E= 1.219812D+00 MO Center= -5.4D-01, -2.4D-01, -5.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.562618 3 C s 14 -6.262328 1 C s 304 4.921945 11 N s 329 -3.955489 12 C s 75 -3.277817 3 C pz 242 -3.189435 9 C s 45 3.024892 2 C py 300 -2.962021 11 N s 10 -2.927809 1 C s 40 -2.748519 2 C px Vector 231 Occ=0.000000D+00 E= 1.221700D+00 MO Center= -1.5D-01, -1.7D-01, -1.1D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 14.301515 3 C s 100 6.131779 4 C pz 184 -5.796167 7 C s 14 5.585518 1 C s 159 5.425497 6 C s 126 -5.155294 5 C s 99 4.635381 4 C py 213 4.113039 8 C s 74 -3.591934 3 C py 43 -3.534748 2 C s Vector 232 Occ=0.000000D+00 E= 1.226440D+00 MO Center= -5.1D-01, -2.3D-01, -2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 8.468664 11 N s 68 7.744695 3 C s 213 6.363219 8 C s 97 -5.930725 4 C s 159 5.436293 6 C s 275 5.314889 10 O s 155 -5.213227 6 C s 126 -5.110527 5 C s 73 4.476544 3 C px 43 -4.423109 2 C s Vector 233 Occ=0.000000D+00 E= 1.242677D+00 MO Center= 1.7D-01, 1.6D-01, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -11.905342 7 C s 155 11.029958 6 C s 242 -10.161573 9 C s 39 7.480249 2 C s 98 6.907369 4 C px 97 4.855454 4 C s 213 4.617885 8 C s 243 3.983369 9 C px 185 3.913664 7 C px 159 -3.527243 6 C s Vector 234 Occ=0.000000D+00 E= 1.248537D+00 MO Center= 2.9D-01, 4.3D-01, 1.1D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 15.007310 8 C s 126 -10.892059 5 C s 68 -9.117996 3 C s 217 -8.134542 8 C s 159 7.247202 6 C s 39 6.997958 2 C s 189 4.929366 7 C px 14 -4.627716 1 C s 160 4.568892 6 C px 158 -4.506460 6 C pz Vector 235 Occ=0.000000D+00 E= 1.264131D+00 MO Center= 4.3D-01, 5.7D-01, 6.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.562242 7 C s 97 -10.892434 4 C s 68 7.234661 3 C s 14 -6.868366 1 C s 188 -6.847893 7 C s 242 -6.667526 9 C s 159 -6.069778 6 C s 43 5.577883 2 C s 10 -5.171928 1 C s 216 -5.037180 8 C pz Vector 236 Occ=0.000000D+00 E= 1.271287D+00 MO Center= -3.0D-01, -3.1D-01, -9.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 16.226220 3 C s 14 -9.879232 1 C s 155 -9.601513 6 C s 39 -8.354975 2 C s 97 -7.447505 4 C s 213 -7.411363 8 C s 184 6.607109 7 C s 300 6.361299 11 N s 75 -5.379941 3 C pz 101 4.429363 4 C s Vector 237 Occ=0.000000D+00 E= 1.277180D+00 MO Center= -5.0D-02, 3.0D-01, 1.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.449578 1 C s 10 7.362842 1 C s 184 6.683124 7 C s 72 -5.786186 3 C s 102 5.079568 4 C px 213 -4.566265 8 C s 42 4.487435 2 C pz 129 -4.364119 5 C pz 75 4.173871 3 C pz 45 -3.891202 2 C py Vector 238 Occ=0.000000D+00 E= 1.295729D+00 MO Center= 1.7D-01, -2.3D-01, -3.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -8.977833 7 C s 43 8.612097 2 C s 217 -6.946084 8 C s 329 6.933695 12 C s 75 6.219145 3 C pz 97 5.418120 4 C s 103 5.245082 4 C py 126 -5.155527 5 C s 133 4.967787 5 C pz 160 4.953082 6 C px Vector 239 Occ=0.000000D+00 E= 1.303569D+00 MO Center= 1.4D-01, -2.6D-02, -3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 7.270004 12 C s 39 -6.178013 2 C s 300 -6.145348 11 N s 333 6.121981 12 C s 184 -5.981506 7 C s 68 -5.066577 3 C s 10 4.800096 1 C s 155 3.759066 6 C s 14 3.650357 1 C s 242 3.611904 9 C s Vector 240 Occ=0.000000D+00 E= 1.317176D+00 MO Center= -2.6D-01, 7.3D-02, -1.4D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.539006 4 C s 126 -9.802730 5 C s 242 -7.089321 9 C s 46 4.674920 2 C pz 43 -3.842307 2 C s 275 3.826802 10 O s 100 3.242424 4 C pz 68 -3.059766 3 C s 127 -3.040910 5 C px 243 2.675154 9 C px Vector 241 Occ=0.000000D+00 E= 1.322502D+00 MO Center= -3.6D-01, 2.3D-01, -6.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.520823 1 C s 97 7.922117 4 C s 275 5.394861 10 O s 329 -5.242171 12 C s 43 -5.129687 2 C s 10 5.000276 1 C s 39 -4.991957 2 C s 213 -4.855551 8 C s 72 -4.628334 3 C s 126 -4.094604 5 C s Vector 242 Occ=0.000000D+00 E= 1.329611D+00 MO Center= 2.9D-01, -1.9D-01, -6.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.544698 3 C s 126 7.543897 5 C s 39 -5.873241 2 C s 333 5.829788 12 C s 242 -5.105974 9 C s 75 4.590373 3 C pz 98 4.375307 4 C px 329 4.301924 12 C s 10 3.387145 1 C s 188 -3.077138 7 C s Vector 243 Occ=0.000000D+00 E= 1.335532D+00 MO Center= 6.4D-01, 1.4D-01, 3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -12.774745 3 C s 14 11.892705 1 C s 242 8.589907 9 C s 10 6.191570 1 C s 98 -5.238116 4 C px 97 4.929255 4 C s 72 -4.627522 3 C s 304 -4.605262 11 N s 41 -4.568332 2 C py 243 -4.304145 9 C px Vector 244 Occ=0.000000D+00 E= 1.340333D+00 MO Center= 1.0D+00, 7.6D-01, 1.6D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.119290 5 C s 155 -10.598151 6 C s 242 -10.455091 9 C s 213 9.724058 8 C s 68 -5.900318 3 C s 127 4.655047 5 C px 14 4.422097 1 C s 100 -4.050882 4 C pz 151 3.661310 6 C s 122 -3.448051 5 C s Vector 245 Occ=0.000000D+00 E= 1.351429D+00 MO Center= 9.2D-01, 4.0D-01, 8.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 11.354860 9 C s 184 -8.909782 7 C s 213 -8.495524 8 C s 68 -6.646643 3 C s 304 -6.310066 11 N s 104 -5.943093 4 C pz 188 5.698158 7 C s 216 5.700845 8 C pz 10 5.267978 1 C s 245 5.044505 9 C pz Vector 246 Occ=0.000000D+00 E= 1.356545D+00 MO Center= 4.7D-02, -5.6D-02, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 6.463787 8 C s 159 5.882291 6 C s 39 -4.543267 2 C s 97 -4.490345 4 C s 185 -4.024300 7 C px 300 3.927787 11 N s 242 -3.794522 9 C s 14 -3.652686 1 C s 70 3.604006 3 C py 155 -3.459936 6 C s Vector 247 Occ=0.000000D+00 E= 1.363068D+00 MO Center= 2.4D-01, 5.7D-01, 1.0D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 9.644253 8 C s 304 7.553242 11 N s 155 -7.278927 6 C s 10 -6.980593 1 C s 126 6.638278 5 C s 43 -6.014232 2 C s 101 -5.889834 4 C s 159 5.529047 6 C s 72 -5.357507 3 C s 14 4.577521 1 C s Vector 248 Occ=0.000000D+00 E= 1.371251D+00 MO Center= -2.5D-01, 6.1D-02, -1.2D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 9.505250 9 C s 10 8.535350 1 C s 155 -7.649427 6 C s 14 5.993712 1 C s 43 -4.945321 2 C s 188 4.349493 7 C s 98 -4.108853 4 C px 72 -3.990511 3 C s 39 -3.871893 2 C s 97 -3.271265 4 C s Vector 249 Occ=0.000000D+00 E= 1.372415D+00 MO Center= 3.6D-01, 3.2D-01, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 10.944721 6 C s 217 6.180152 8 C s 185 5.476577 7 C px 39 5.155591 2 C s 159 -5.138611 6 C s 46 -4.142919 2 C pz 333 -3.877970 12 C s 189 -3.728539 7 C px 382 -3.709501 16 H s 213 -3.642401 8 C s Vector 250 Occ=0.000000D+00 E= 1.382268D+00 MO Center= 4.0D-01, 1.3D-01, -6.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.453092 4 C s 14 8.611342 1 C s 10 7.517937 1 C s 68 -7.424923 3 C s 159 -6.632055 6 C s 217 6.654484 8 C s 329 6.345959 12 C s 189 -5.953590 7 C px 300 -5.754781 11 N s 216 -5.579942 8 C pz Vector 251 Occ=0.000000D+00 E= 1.385120D+00 MO Center= -1.6D-01, 2.8D-01, -8.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -8.883505 9 C s 184 8.595151 7 C s 155 -6.671370 6 C s 68 6.444965 3 C s 304 -5.797013 11 N s 43 5.146509 2 C s 275 -4.868029 10 O s 329 4.560965 12 C s 217 -4.490272 8 C s 69 -3.348523 3 C px Vector 252 Occ=0.000000D+00 E= 1.394682D+00 MO Center= 6.2D-02, 3.7D-01, 3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 7.210732 9 C s 39 6.436047 2 C s 100 -5.287386 4 C pz 68 -4.865075 3 C s 156 -4.796747 6 C px 129 -4.025186 5 C pz 185 -4.030490 7 C px 128 -3.615975 5 C py 99 -3.561346 4 C py 159 3.465868 6 C s Vector 253 Occ=0.000000D+00 E= 1.399238D+00 MO Center= 2.7D-01, -9.3D-02, -6.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 9.495335 9 C px 97 9.039166 4 C s 98 8.381550 4 C px 159 7.486181 6 C s 184 7.489137 7 C s 213 -7.401738 8 C s 185 -6.891590 7 C px 156 -6.460278 6 C px 217 -5.231031 8 C s 216 4.952417 8 C pz Vector 254 Occ=0.000000D+00 E= 1.410984D+00 MO Center= 4.5D-01, 4.8D-01, 5.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 -6.210793 2 C pz 43 6.050992 2 C s 304 -5.716619 11 N s 39 4.864876 2 C s 213 -4.739696 8 C s 101 4.204159 4 C s 72 3.842482 3 C s 333 -3.510993 12 C s 155 -3.483740 6 C s 14 -3.349570 1 C s Vector 255 Occ=0.000000D+00 E= 1.420148D+00 MO Center= -1.3D-01, 1.2D-01, -3.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 17.612065 3 C s 97 -10.446213 4 C s 39 -8.357099 2 C s 213 -7.286435 8 C s 184 6.662602 7 C s 98 6.500961 4 C px 300 4.843778 11 N s 70 4.710013 3 C py 10 -4.487433 1 C s 126 4.346629 5 C s Vector 256 Occ=0.000000D+00 E= 1.427290D+00 MO Center= 1.2D-01, -1.2D-01, -3.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 11.168886 8 C s 126 -9.213722 5 C s 184 -7.844500 7 C s 39 5.912933 2 C s 97 5.712884 4 C s 217 5.223737 8 C s 100 5.041968 4 C pz 156 4.998042 6 C px 46 -4.551847 2 C pz 129 4.528658 5 C pz Vector 257 Occ=0.000000D+00 E= 1.430442D+00 MO Center= 6.9D-01, 6.5D-01, 8.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.850914 7 C s 155 -11.598790 6 C s 213 -10.940547 8 C s 14 -10.011291 1 C s 242 8.850845 9 C s 10 -7.405353 1 C s 126 -6.826466 5 C s 214 5.606529 8 C px 101 4.915239 4 C s 131 4.802755 5 C px Vector 258 Occ=0.000000D+00 E= 1.436903D+00 MO Center= 1.8D-01, 4.6D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.373469 4 C s 155 -9.131105 6 C s 300 7.533269 11 N s 213 -7.237094 8 C s 39 -5.561846 2 C s 129 5.106838 5 C pz 68 -4.162892 3 C s 98 -3.811652 4 C px 128 3.734014 5 C py 156 3.572359 6 C px Vector 259 Occ=0.000000D+00 E= 1.442255D+00 MO Center= -1.9D-02, 2.2D-01, 2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.052346 2 C s 129 -7.877628 5 C pz 188 -7.108980 7 C s 160 6.850839 6 C px 242 6.801633 9 C s 156 -6.538613 6 C px 217 -6.531592 8 C s 128 -6.080200 5 C py 185 -5.452035 7 C px 216 5.408705 8 C pz Vector 260 Occ=0.000000D+00 E= 1.460402D+00 MO Center= -6.4D-01, 1.0D-01, -8.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.013194 5 C s 184 11.566106 7 C s 97 -8.374322 4 C s 155 -8.285569 6 C s 68 -4.794889 3 C s 213 -4.646612 8 C s 39 4.606495 2 C s 333 -4.598452 12 C s 159 4.484227 6 C s 156 -4.005642 6 C px Vector 261 Occ=0.000000D+00 E= 1.462222D+00 MO Center= 2.2D-01, 9.0D-02, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -16.153621 9 C s 97 15.698399 4 C s 126 -14.579743 5 C s 184 -13.440559 7 C s 213 13.480498 8 C s 155 12.448721 6 C s 214 -5.309109 8 C px 333 4.138582 12 C s 275 -4.017423 10 O s 127 -3.797889 5 C px Vector 262 Occ=0.000000D+00 E= 1.469915D+00 MO Center= -3.6D-01, -1.4D-01, -1.1D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.523565 1 C s 155 -8.783701 6 C s 39 -8.581390 2 C s 329 -7.093943 12 C s 68 7.050731 3 C s 213 -7.080215 8 C s 242 6.964778 9 C s 14 6.526276 1 C s 43 -5.693710 2 C s 126 4.858499 5 C s Vector 263 Occ=0.000000D+00 E= 1.474744D+00 MO Center= -3.0D-01, -4.0D-01, -7.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.823011 3 C s 98 7.019995 4 C px 243 5.754318 9 C px 69 -4.543488 3 C px 41 -4.461211 2 C py 184 -4.219587 7 C s 300 -3.750500 11 N s 242 -3.649364 9 C s 97 3.586280 4 C s 155 3.569529 6 C s Vector 264 Occ=0.000000D+00 E= 1.479420D+00 MO Center= -4.1D-02, -4.8D-01, -8.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.138849 3 C s 97 5.686864 4 C s 242 -5.590597 9 C s 271 -5.204324 10 O s 184 -4.692223 7 C s 39 4.082139 2 C s 304 4.057916 11 N s 300 -3.803304 11 N s 98 3.679923 4 C px 381 -3.688060 16 H s Vector 265 Occ=0.000000D+00 E= 1.501155D+00 MO Center= 4.5D-02, 3.6D-01, 3.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -10.521799 2 C s 14 10.407128 1 C s 126 9.576420 5 C s 242 9.120081 9 C s 72 -9.063004 3 C s 101 -7.465471 4 C s 97 -6.892361 4 C s 188 6.247715 7 C s 217 6.180271 8 C s 10 5.890473 1 C s Vector 266 Occ=0.000000D+00 E= 1.506858D+00 MO Center= 1.4D-01, -8.6D-02, -6.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.883774 3 C s 126 5.838336 5 C s 43 5.587250 2 C s 217 -5.321234 8 C s 160 5.060602 6 C px 242 4.642421 9 C s 39 -4.584624 2 C s 188 -4.425132 7 C s 75 3.401689 3 C pz 133 3.135607 5 C pz Vector 267 Occ=0.000000D+00 E= 1.516683D+00 MO Center= 2.8D-01, 4.8D-02, -2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.580075 5 C s 329 10.162007 12 C s 97 -8.655524 4 C s 39 7.343662 2 C s 155 -5.746506 6 C s 75 5.297704 3 C pz 242 5.253443 9 C s 129 -5.216481 5 C pz 213 -5.221133 8 C s 43 5.030445 2 C s Vector 268 Occ=0.000000D+00 E= 1.521356D+00 MO Center= -3.3D-02, 3.6D-01, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 8.654460 8 C s 97 7.651187 4 C s 155 7.564820 6 C s 242 -7.399301 9 C s 43 -7.296705 2 C s 184 -7.287938 7 C s 304 -7.155430 11 N s 68 -6.347706 3 C s 329 5.645090 12 C s 39 5.421696 2 C s Vector 269 Occ=0.000000D+00 E= 1.524203D+00 MO Center= -5.6D-01, -7.2D-01, -1.6D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 15.688743 12 C s 304 -9.211260 11 N s 10 8.901867 1 C s 126 7.342573 5 C s 14 6.717943 1 C s 98 -6.066481 4 C px 242 5.297574 9 C s 46 -5.254196 2 C pz 325 -5.059271 12 C s 155 -5.031337 6 C s Vector 270 Occ=0.000000D+00 E= 1.531911D+00 MO Center= 9.8D-01, 3.9D-01, 1.0D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.428589 4 C s 184 10.087790 7 C s 68 -6.753544 3 C s 14 5.298993 1 C s 213 -4.896429 8 C s 242 3.807047 9 C s 43 -3.720885 2 C s 104 3.579294 4 C pz 72 -3.494645 3 C s 275 3.385022 10 O s Vector 271 Occ=0.000000D+00 E= 1.548367D+00 MO Center= -1.7D-01, -2.8D-02, -4.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -11.730470 5 C s 97 11.614211 4 C s 155 8.922231 6 C s 242 -7.739370 9 C s 14 6.799626 1 C s 184 -5.828601 7 C s 217 5.706153 8 C s 159 -5.435243 6 C s 98 5.298511 4 C px 68 5.184626 3 C s Vector 272 Occ=0.000000D+00 E= 1.554621D+00 MO Center= -2.5D-01, -1.8D-01, -1.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.762309 4 C s 242 -12.068107 9 C s 126 -11.521416 5 C s 155 10.204058 6 C s 213 8.651885 8 C s 184 -6.413939 7 C s 329 6.311745 12 C s 10 -5.532189 1 C s 39 -4.596116 2 C s 98 4.156066 4 C px Vector 273 Occ=0.000000D+00 E= 1.568841D+00 MO Center= -1.5D-01, -4.1D-01, -6.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.672391 4 C s 43 8.581316 2 C s 188 -7.479768 7 C s 159 -6.274051 6 C s 247 6.166443 9 C px 72 5.519125 3 C s 46 5.421119 2 C pz 98 -5.067476 4 C px 70 -4.804404 3 C py 391 -4.524573 17 H s Vector 274 Occ=0.000000D+00 E= 1.571797D+00 MO Center= -1.5D-01, -4.3D-01, -1.8D+00, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -9.706695 11 N s 43 8.869755 2 C s 97 8.253501 4 C s 329 7.422986 12 C s 188 -6.835362 7 C s 242 -5.920891 9 C s 213 5.498920 8 C s 72 5.454223 3 C s 217 -5.365574 8 C s 325 -5.135564 12 C s Vector 275 Occ=0.000000D+00 E= 1.584152D+00 MO Center= 1.1D-01, -6.8D-02, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.747093 5 C s 217 -8.353013 8 C s 159 8.209611 6 C s 68 8.024649 3 C s 160 7.025334 6 C px 242 -7.038765 9 C s 155 -4.856993 6 C s 98 4.797007 4 C px 213 4.764970 8 C s 189 4.649094 7 C px Vector 276 Occ=0.000000D+00 E= 1.586700D+00 MO Center= -3.0D-01, 1.0D-01, -7.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.496409 5 C s 159 8.196892 6 C s 155 -7.726760 6 C s 217 -7.555668 8 C s 14 7.391531 1 C s 160 6.927236 6 C px 300 -6.526177 11 N s 333 5.915067 12 C s 329 5.765740 12 C s 102 5.608306 4 C px Vector 277 Occ=0.000000D+00 E= 1.596658D+00 MO Center= -3.0D-02, 2.3D-02, -7.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 22.794380 4 C s 126 -14.598546 5 C s 242 -13.985341 9 C s 213 11.159250 8 C s 39 -9.432721 2 C s 329 -9.056399 12 C s 10 8.400205 1 C s 184 -7.808192 7 C s 68 -7.651223 3 C s 43 -6.229204 2 C s Vector 278 Occ=0.000000D+00 E= 1.616366D+00 MO Center= -5.7D-01, 3.8D-01, -8.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -10.367920 3 C s 14 9.773957 1 C s 242 -9.619617 9 C s 126 8.073315 5 C s 217 -7.179816 8 C s 10 6.973712 1 C s 98 6.489201 4 C px 160 5.549385 6 C px 155 -5.004769 6 C s 75 4.919980 3 C pz Vector 279 Occ=0.000000D+00 E= 1.633234D+00 MO Center= -3.8D-01, -4.9D-01, -1.5D+00, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.962172 3 C s 14 -7.601210 1 C s 98 5.475557 4 C px 39 -5.187373 2 C s 243 5.098866 9 C px 242 -4.712507 9 C s 300 4.728846 11 N s 69 3.210439 3 C px 75 -3.207049 3 C pz 333 3.104854 12 C s Vector 280 Occ=0.000000D+00 E= 1.643148D+00 MO Center= -1.7D-01, -5.4D-01, -1.2D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 14.767819 3 C s 300 -6.049831 11 N s 14 -5.797706 1 C s 275 -5.797412 10 O s 45 5.590491 2 C py 97 -4.990611 4 C s 64 -4.771198 3 C s 333 4.594764 12 C s 102 -4.503215 4 C px 159 -4.449027 6 C s Vector 281 Occ=0.000000D+00 E= 1.645052D+00 MO Center= -3.7D-01, 3.2D-02, -5.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -16.714436 4 C s 68 16.424026 3 C s 10 11.770994 1 C s 242 11.183782 9 C s 39 -8.853949 2 C s 14 7.518697 1 C s 74 -6.233013 3 C py 126 6.226383 5 C s 304 -6.238587 11 N s 213 -5.610761 8 C s Vector 282 Occ=0.000000D+00 E= 1.660133D+00 MO Center= -6.6D-01, -3.3D-01, -8.5D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 15.218562 3 C s 39 7.411963 2 C s 126 -6.764070 5 C s 35 -5.584248 2 C s 100 5.287906 4 C pz 304 -5.115454 11 N s 155 4.812368 6 C s 53 -4.764463 2 C dxx 70 4.687112 3 C py 45 -4.428829 2 C py Vector 283 Occ=0.000000D+00 E= 1.677749D+00 MO Center= -4.8D-01, -4.5D-02, -7.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 14.259311 2 C s 97 11.111830 4 C s 126 -7.192474 5 C s 242 -5.444564 9 C s 35 -5.163887 2 C s 10 -4.957882 1 C s 213 4.826338 8 C s 304 -4.781620 11 N s 68 -4.403078 3 C s 71 -3.970558 3 C pz Vector 284 Occ=0.000000D+00 E= 1.694517D+00 MO Center= -1.3D-01, -1.6D-01, -1.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 21.165353 3 C s 97 -18.165617 4 C s 39 -12.087408 2 C s 126 11.134769 5 C s 242 9.785869 9 C s 155 -9.365163 6 C s 64 -8.272817 3 C s 213 -7.853085 8 C s 85 -6.245698 3 C dyy 70 5.404054 3 C py Vector 285 Occ=0.000000D+00 E= 1.708073D+00 MO Center= 1.1D-01, 1.3D-01, 3.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.256613 4 C s 242 -10.531613 9 C s 68 -10.364001 3 C s 126 -8.473932 5 C s 213 7.654695 8 C s 155 7.344251 6 C s 184 -6.728903 7 C s 43 5.661422 2 C s 188 -4.752961 7 C s 14 -4.401945 1 C s Vector 286 Occ=0.000000D+00 E= 1.726455D+00 MO Center= 5.9D-01, 2.5D-01, 1.0D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.463694 3 C s 14 6.129840 1 C s 70 5.755509 3 C py 72 -5.070995 3 C s 98 4.934247 4 C px 39 -4.554137 2 C s 10 4.199781 1 C s 300 3.952859 11 N s 71 3.814412 3 C pz 43 -3.747331 2 C s Vector 287 Occ=0.000000D+00 E= 1.758370D+00 MO Center= -2.3D-01, -1.5D-01, -1.0D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.527048 2 C s 68 -9.176918 3 C s 14 6.645790 1 C s 329 6.032454 12 C s 242 5.855427 9 C s 304 -4.974548 11 N s 43 4.947764 2 C s 213 -4.900535 8 C s 300 -4.691915 11 N s 35 -4.463028 2 C s Vector 288 Occ=0.000000D+00 E= 1.766814D+00 MO Center= 1.3D-01, 2.0D-01, 3.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.995633 3 C s 97 -7.994444 4 C s 213 -6.663861 8 C s 242 6.527536 9 C s 126 6.107018 5 C s 10 -4.797536 1 C s 64 -4.708526 3 C s 39 -4.416195 2 C s 85 -4.028688 3 C dyy 184 3.847378 7 C s Vector 289 Occ=0.000000D+00 E= 1.770959D+00 MO Center= 4.6D-02, -8.1D-02, -4.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.051847 2 C s 68 -10.182512 3 C s 10 -8.778344 1 C s 6 5.556908 1 C s 126 5.432438 5 C s 242 4.750238 9 C s 29 4.135091 1 C dzz 329 -3.948458 12 C s 325 3.918206 12 C s 24 3.580641 1 C dxx Vector 290 Occ=0.000000D+00 E= 1.784717D+00 MO Center= -2.3D-01, -3.8D-01, -7.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.658153 2 C s 68 -17.487234 3 C s 35 -4.985729 2 C s 64 4.742556 3 C s 53 -4.640305 2 C dxx 300 -4.508886 11 N s 10 -4.184452 1 C s 82 3.892511 3 C dxx 71 3.610562 3 C pz 85 3.040566 3 C dyy Vector 291 Occ=0.000000D+00 E= 1.799534D+00 MO Center= 2.0D-02, -1.4D-01, -5.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 6.902124 11 N s 10 -5.761205 1 C s 39 5.048892 2 C s 329 -5.005150 12 C s 68 4.435671 3 C s 42 4.207079 2 C pz 97 -3.823359 4 C s 46 -3.564647 2 C pz 87 -3.335029 3 C dzz 126 3.235202 5 C s Vector 292 Occ=0.000000D+00 E= 1.857444D+00 MO Center= -2.7D-01, -3.5D-01, -3.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.544213 3 C s 97 -5.491665 4 C s 271 -5.330658 10 O s 100 5.038743 4 C pz 242 5.045104 9 C s 126 -4.659158 5 C s 43 -4.524931 2 C s 64 -4.505511 3 C s 14 4.287249 1 C s 72 -3.802199 3 C s Vector 293 Occ=0.000000D+00 E= 1.887240D+00 MO Center= 3.2D-01, 1.3D-01, 3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.514889 2 C s 98 5.011273 4 C px 43 -4.197621 2 C s 217 3.291443 8 C s 35 -3.094213 2 C s 243 3.034547 9 C px 156 -2.937833 6 C px 53 -2.876899 2 C dxx 188 2.872380 7 C s 185 -2.818231 7 C px Vector 294 Occ=0.000000D+00 E= 1.916181D+00 MO Center= -3.7D-02, -2.2D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 5.955900 11 N s 97 -4.848181 4 C s 126 3.353481 5 C s 71 3.271200 3 C pz 159 2.727873 6 C s 380 2.230860 16 H s 229 -2.072413 8 C dxz 42 1.988258 2 C pz 53 -1.980617 2 C dxx 216 -1.961176 8 C pz Vector 295 Occ=0.000000D+00 E= 1.954829D+00 MO Center= -6.5D-01, -8.2D-01, -1.2D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 8.552852 11 N s 39 -4.909913 2 C s 14 3.655640 1 C s 271 3.302875 10 O s 68 3.122737 3 C s 53 2.353872 2 C dxx 41 2.025610 2 C py 69 2.024261 3 C px 317 -1.883674 11 N dyy 129 -1.864511 5 C pz Vector 296 Occ=0.000000D+00 E= 1.997566D+00 MO Center= -4.6D-01, -4.7D-01, -5.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.319766 2 C s 68 10.125143 3 C s 300 -8.043787 11 N s 242 -5.792462 9 C s 98 4.600405 4 C px 10 -4.147491 1 C s 303 -3.687779 11 N pz 271 -3.582359 10 O s 64 -3.554023 3 C s 70 3.408471 3 C py Vector 297 Occ=0.000000D+00 E= 2.001155D+00 MO Center= 6.6D-01, 6.7D-01, 1.5D+00, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.161091 7 C s 213 -4.707292 8 C s 126 -3.571606 5 C s 188 3.293575 7 C s 231 -3.013363 8 C dyz 43 -2.912825 2 C s 39 2.850520 2 C s 159 2.408308 6 C s 200 -2.369515 7 C dxz 198 2.343051 7 C dxx Vector 298 Occ=0.000000D+00 E= 2.006327D+00 MO Center= 6.2D-01, 7.5D-01, 1.6D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -7.642194 7 C s 155 7.597958 6 C s 39 4.459214 2 C s 171 3.995200 6 C dxz 200 3.988704 7 C dxz 126 -3.725232 5 C s 170 3.226484 6 C dxy 199 3.139531 7 C dxy 213 3.054577 8 C s 300 -2.849519 11 N s Vector 299 Occ=0.000000D+00 E= 2.017295D+00 MO Center= -5.7D-01, -8.4D-01, -1.2D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.199354 3 C s 43 -5.753485 2 C s 39 -5.298837 2 C s 98 3.959179 4 C px 188 3.905980 7 C s 41 3.758510 2 C py 97 -3.709048 4 C s 72 -3.534047 3 C s 242 -3.413848 9 C s 64 -3.387529 3 C s Vector 300 Occ=0.000000D+00 E= 2.032973D+00 MO Center= -7.9D-02, 2.4D-02, 4.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.121918 3 C s 97 -5.111654 4 C s 39 -3.906055 2 C s 300 3.504710 11 N s 185 -2.258037 7 C px 98 2.215612 4 C px 113 2.127716 4 C dxz 155 -2.092977 6 C s 85 -2.005201 3 C dyy 304 -1.975842 11 N s Vector 301 Occ=0.000000D+00 E= 2.055135D+00 MO Center= 4.0D-01, 1.1D-01, 8.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 5.768267 8 C s 155 5.015415 6 C s 184 -4.444095 7 C s 126 -4.164717 5 C s 300 -3.126659 11 N s 231 3.002175 8 C dyz 97 2.800390 4 C s 200 2.767123 7 C dxz 68 -2.720271 3 C s 242 -2.692126 9 C s Vector 302 Occ=0.000000D+00 E= 2.082213D+00 MO Center= -6.1D-01, -7.3D-01, -1.1D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.755041 3 C s 460 4.595335 24 H s 155 -3.434246 6 C s 126 2.726838 5 C s 271 -2.694889 10 O s 85 -2.670380 3 C dyy 64 -2.589995 3 C s 303 -2.366667 11 N pz 314 -2.359723 11 N dxx 301 2.311710 11 N px Vector 303 Occ=0.000000D+00 E= 2.105178D+00 MO Center= 5.7D-01, 2.7D-01, 1.1D+00, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 8.929160 8 C s 184 -8.468306 7 C s 242 -8.371168 9 C s 155 8.095603 6 C s 122 -6.341588 5 C s 93 6.206931 4 C s 111 5.961900 4 C dxx 126 -5.867409 5 C s 238 -5.832721 9 C s 68 5.797636 3 C s Vector 304 Occ=0.000000D+00 E= 2.193839D+00 MO Center= -1.1D+00, -5.4D-01, -4.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.365042 2 C s 68 -7.223648 3 C s 83 -3.057088 3 C dxy 64 2.892344 3 C s 35 -2.574415 2 C s 144 2.516008 5 C dyz 275 -2.511936 10 O s 85 2.432013 3 C dyy 111 -2.399459 4 C dxx 300 -2.407403 11 N s Vector 305 Occ=0.000000D+00 E= 2.236274D+00 MO Center= 3.6D-01, 2.3D-01, 1.1D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.544291 4 C s 113 -7.061741 4 C dxz 126 -5.864798 5 C s 258 -5.859981 9 C dxz 242 -5.582758 9 C s 112 -5.533543 4 C dxy 257 -4.635929 9 C dxy 400 -4.656358 18 H s 440 -4.615340 22 H s 180 -4.394311 7 C s Vector 306 Occ=0.000000D+00 E= 2.289873D+00 MO Center= -8.7D-02, -8.4D-02, 6.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.278537 2 C s 68 -7.284607 3 C s 227 -6.293736 8 C dxx 430 5.605708 21 H s 209 -4.851638 8 C s 440 -3.959103 22 H s 213 3.906562 8 C s 400 3.894143 18 H s 140 -3.620314 5 C dxx 300 -3.621783 11 N s Vector 307 Occ=0.000000D+00 E= 2.306988D+00 MO Center= -7.5D-01, -4.8D-01, 2.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.650971 3 C s 271 -7.919678 10 O s 242 -6.294324 9 C s 300 -5.441222 11 N s 69 -4.955816 3 C px 213 4.934689 8 C s 275 -4.953709 10 O s 14 -4.460029 1 C s 304 4.201070 11 N s 227 -3.864150 8 C dxx Vector 308 Occ=0.000000D+00 E= 2.326396D+00 MO Center= 5.1D-01, 3.8D-01, 1.1D+00, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 420 12.906753 20 H s 410 -12.572474 19 H s 184 12.431421 7 C s 155 -11.438857 6 C s 200 -9.957352 7 C dxz 213 -9.405124 8 C s 227 9.358187 8 C dxx 171 -9.107443 6 C dxz 430 -8.588572 21 H s 140 -8.460525 5 C dxx Vector 309 Occ=0.000000D+00 E= 2.344818D+00 MO Center= -1.0D-01, -6.8D-01, -6.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 9.241195 8 C dxx 430 -8.805383 21 H s 184 8.513554 7 C s 420 8.109921 20 H s 213 -7.757870 8 C s 300 -7.732347 11 N s 440 6.864262 22 H s 39 6.791700 2 C s 155 -6.582874 6 C s 242 6.564282 9 C s Vector 310 Occ=0.000000D+00 E= 2.409226D+00 MO Center= -7.4D-01, -3.6D-01, 4.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.061149 3 C s 227 5.466146 8 C dxx 430 -5.114419 21 H s 97 -4.851987 4 C s 440 4.779349 22 H s 39 4.684851 2 C s 69 -4.566907 3 C px 140 4.326087 5 C dxx 275 -3.953213 10 O s 400 -3.765191 18 H s Vector 311 Occ=0.000000D+00 E= 2.469456D+00 MO Center= -1.4D+00, -6.2D-01, -6.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 14.476308 3 C s 97 -8.302577 4 C s 450 -7.060738 23 H s 126 6.720972 5 C s 271 6.526736 10 O s 64 -4.973726 3 C s 155 -4.034881 6 C s 39 -3.921315 2 C s 273 3.857578 10 O py 82 -3.470963 3 C dxx Vector 312 Occ=0.000000D+00 E= 2.659029D+00 MO Center= -3.5D-01, -8.2D-01, -2.8D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.407474 11 N s 470 -2.563202 25 H s 480 2.221153 26 H s 10 -2.151521 1 C s 44 1.973234 2 C px 330 1.980240 12 C px 43 1.896961 2 C s 382 -1.826890 16 H s 126 1.803560 5 C s 460 -1.748047 24 H s Vector 313 Occ=0.000000D+00 E= 2.675511D+00 MO Center= 5.6D-01, 5.5D-01, 1.2D+00, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 2.491942 3 C pz 10 2.275076 1 C s 188 -1.930881 7 C s 43 1.796691 2 C s 103 1.687272 4 C py 14 -1.605529 1 C s 159 -1.504623 6 C s 44 -1.467767 2 C px 133 1.331024 5 C pz 97 -1.193103 4 C s Vector 314 Occ=0.000000D+00 E= 2.711951D+00 MO Center= -6.9D-01, -3.5D-01, -2.0D+00, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.187209 3 C s 39 -4.074476 2 C s 490 -2.309158 27 H s 43 1.920125 2 C s 188 -1.891983 7 C s 380 1.819046 16 H s 42 -1.781100 2 C pz 64 -1.783441 3 C s 350 -1.765874 13 H s 247 1.755006 9 C px Vector 315 Occ=0.000000D+00 E= 2.728919D+00 MO Center= -7.4D-01, 1.5D-01, 1.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.090772 3 C s 126 4.637406 5 C s 97 -4.560241 4 C s 271 -3.360628 10 O s 155 -3.139952 6 C s 184 2.677732 7 C s 275 2.617556 10 O s 14 2.454319 1 C s 10 2.366197 1 C s 74 -2.108799 3 C py Vector 316 Occ=0.000000D+00 E= 2.806187D+00 MO Center= 1.2D+00, 1.1D+00, 2.3D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 1.560314 16 H s 39 1.209575 2 C s 153 1.000310 6 C py 43 -0.963835 2 C s 46 0.893070 2 C pz 211 -0.884200 8 C py 44 -0.797179 2 C px 242 0.759401 9 C s 154 -0.742402 6 C pz 149 -0.725552 6 C py Vector 317 Occ=0.000000D+00 E= 2.816406D+00 MO Center= 1.3D+00, 1.1D+00, 2.3D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.270991 3 C s 97 -1.181265 4 C s 74 1.118334 3 C py 182 -1.048508 7 C py 183 0.875380 7 C pz 14 -0.807626 1 C s 43 0.787857 2 C s 178 0.784394 7 C py 410 -0.767974 19 H s 159 -0.761601 6 C s Vector 318 Occ=0.000000D+00 E= 2.827933D+00 MO Center= 8.4D-01, 9.3D-01, 1.5D+00, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.477087 1 C s 410 -3.712816 19 H s 68 3.596687 3 C s 430 -3.267816 21 H s 97 -3.236579 4 C s 75 3.190711 3 C pz 103 2.934741 4 C py 188 -2.812911 7 C s 98 2.674925 4 C px 104 2.569114 4 C pz Vector 319 Occ=0.000000D+00 E= 2.845816D+00 MO Center= -3.2D-02, 1.5D-02, -6.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.211213 3 C s 39 -7.391534 2 C s 300 4.862514 11 N s 64 -3.199871 3 C s 46 2.901202 2 C pz 97 -2.663841 4 C s 490 2.411619 27 H s 382 2.317640 16 H s 370 -2.279088 15 H s 14 -2.266247 1 C s Vector 320 Occ=0.000000D+00 E= 2.878069D+00 MO Center= 9.6D-02, 2.8D-01, 1.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 2.727560 16 H s 126 -2.630444 5 C s 10 -2.406833 1 C s 304 1.999510 11 N s 155 1.963482 6 C s 300 1.803244 11 N s 97 1.653086 4 C s 184 -1.652989 7 C s 271 1.624276 10 O s 68 -1.606351 3 C s Vector 321 Occ=0.000000D+00 E= 2.887079D+00 MO Center= 3.1D-01, 4.2D-01, 9.8D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.343833 1 C s 39 4.269925 2 C s 68 -3.425757 3 C s 159 3.220083 6 C s 304 3.122853 11 N s 370 2.555944 15 H s 72 -2.333132 3 C s 101 -2.227546 4 C s 75 1.961291 3 C pz 97 -1.835226 4 C s Vector 322 Occ=0.000000D+00 E= 2.925862D+00 MO Center= 1.6D-02, -2.0D-01, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.669968 3 C s 39 -4.617275 2 C s 14 3.348589 1 C s 46 2.619837 2 C pz 400 2.407651 18 H s 304 2.222197 11 N s 460 2.217778 24 H s 470 -2.033979 25 H s 97 -2.010234 4 C s 430 -1.953513 21 H s Vector 323 Occ=0.000000D+00 E= 2.934964D+00 MO Center= 2.9D-01, 5.8D-02, -2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.420920 2 C s 14 -3.083556 1 C s 72 2.892360 3 C s 304 -2.800439 11 N s 188 -2.680622 7 C s 400 2.589192 18 H s 430 -2.578755 21 H s 217 -2.233747 8 C s 101 2.203459 4 C s 42 -2.136947 2 C pz Vector 324 Occ=0.000000D+00 E= 2.939281D+00 MO Center= -2.4D-01, 4.1D-01, -8.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.172313 3 C s 97 -5.480875 4 C s 300 -3.736074 11 N s 350 3.622525 13 H s 126 3.429671 5 C s 275 -3.260182 10 O s 46 3.053872 2 C pz 242 2.966108 9 C s 14 2.786798 1 C s 159 -2.546916 6 C s Vector 325 Occ=0.000000D+00 E= 2.972359D+00 MO Center= -1.9D-01, 6.8D-02, -3.4D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.695346 3 C s 300 4.990968 11 N s 43 -4.804692 2 C s 14 4.774586 1 C s 39 -4.339916 2 C s 72 -4.304570 3 C s 101 -3.198915 4 C s 64 -3.095571 3 C s 275 2.968929 10 O s 188 2.788357 7 C s Vector 326 Occ=0.000000D+00 E= 3.002681D+00 MO Center= -2.3D-01, -2.0D-01, -6.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.259184 3 C s 271 -2.827361 10 O s 46 -2.594180 2 C pz 304 -2.548079 11 N s 460 -2.111564 24 H s 70 1.918768 3 C py 480 -1.766015 26 H s 69 -1.540082 3 C px 329 1.471947 12 C s 39 1.452904 2 C s Vector 327 Occ=0.000000D+00 E= 3.025532D+00 MO Center= 4.4D-01, 1.8D-01, 4.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 3.003167 3 C py 184 2.846958 7 C s 390 2.695533 17 H s 242 -2.653584 9 C s 68 2.574116 3 C s 271 -2.212525 10 O s 98 2.022774 4 C px 420 1.964292 20 H s 300 -1.841579 11 N s 13 -1.741220 1 C pz Vector 328 Occ=0.000000D+00 E= 3.035963D+00 MO Center= 6.2D-01, 6.7D-01, 1.7D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.195139 3 C s 420 3.693538 20 H s 184 3.644025 7 C s 39 -2.952692 2 C s 126 -2.540317 5 C s 97 2.404101 4 C s 185 -2.361633 7 C px 127 -2.270237 5 C px 440 -2.095221 22 H s 213 -2.059820 8 C s Vector 329 Occ=0.000000D+00 E= 3.066771D+00 MO Center= 3.5D-01, -1.0D-01, 6.8D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.818987 9 C s 300 -2.472199 11 N s 304 2.373930 11 N s 68 -2.272471 3 C s 97 -2.174590 4 C s 98 -2.153790 4 C px 243 -2.141832 9 C px 440 2.025591 22 H s 380 -1.991907 16 H s 75 1.922331 3 C pz Vector 330 Occ=0.000000D+00 E= 3.076385D+00 MO Center= 3.1D-01, 6.0D-03, -3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.243162 5 C s 155 -4.106885 6 C s 127 3.737939 5 C px 400 3.398815 18 H s 97 -3.057785 4 C s 329 -2.786380 12 C s 410 -2.649019 19 H s 39 -2.482637 2 C s 470 2.344131 25 H s 122 -2.189329 5 C s Vector 331 Occ=0.000000D+00 E= 3.093467D+00 MO Center= 6.2D-01, 3.1D-01, 5.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.973516 9 C s 213 -5.218566 8 C s 214 3.842258 8 C px 155 3.623853 6 C s 126 -3.358161 5 C s 440 3.299532 22 H s 245 3.039845 9 C pz 430 -3.047103 21 H s 127 -2.857560 5 C px 410 2.729527 19 H s Vector 332 Occ=0.000000D+00 E= 3.137486D+00 MO Center= -2.0D-01, -3.0D-01, -1.8D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.347827 3 C s 333 3.975058 12 C s 39 -3.621710 2 C s 304 3.593799 11 N s 480 3.580084 26 H s 43 -3.380219 2 C s 10 -3.244295 1 C s 329 -3.221669 12 C s 380 -3.212855 16 H s 42 -2.965176 2 C pz Vector 333 Occ=0.000000D+00 E= 3.143731D+00 MO Center= 2.2D-01, 4.6D-01, 1.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.853137 7 C s 155 -2.798972 6 C s 410 -2.621818 19 H s 126 2.598754 5 C s 14 2.280843 1 C s 140 -2.176129 5 C dxx 43 -2.105612 2 C s 74 -2.020156 3 C py 370 1.912125 15 H s 420 1.907460 20 H s Vector 334 Occ=0.000000D+00 E= 3.154411D+00 MO Center= 8.4D-01, 6.3D-01, 1.5D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.755977 1 C s 97 3.257033 4 C s 43 -3.142332 2 C s 72 -2.625800 3 C s 242 -2.145001 9 C s 126 -1.926914 5 C s 101 -1.768255 4 C s 188 1.761263 7 C s 10 1.741999 1 C s 45 -1.632775 2 C py Vector 335 Occ=0.000000D+00 E= 3.177715D+00 MO Center= 3.4D-01, 1.6D-01, 3.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.487785 1 C s 213 2.928488 8 C s 14 2.753339 1 C s 184 -2.501604 7 C s 390 -2.358638 17 H s 440 -2.225225 22 H s 126 -2.115403 5 C s 97 2.039221 4 C s 75 1.959462 3 C pz 155 1.899058 6 C s Vector 336 Occ=0.000000D+00 E= 3.182765D+00 MO Center= 4.0D-01, 5.5D-02, 3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 390 3.113801 17 H s 70 2.368418 3 C py 275 -2.193819 10 O s 97 -2.117308 4 C s 155 1.933905 6 C s 14 -1.737132 1 C s 43 1.482674 2 C s 72 1.297137 3 C s 100 1.185934 4 C pz 69 -1.078400 3 C px Vector 337 Occ=0.000000D+00 E= 3.191817D+00 MO Center= -4.0D-01, -7.0D-01, -2.6D+00, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.607262 1 C s 70 -2.280036 3 C py 390 -2.003073 17 H s 304 -1.931493 11 N s 68 -1.860898 3 C s 480 1.815371 26 H s 213 1.747640 8 C s 184 -1.670751 7 C s 350 -1.443961 13 H s 347 1.283585 12 C dyz Vector 338 Occ=0.000000D+00 E= 3.216345D+00 MO Center= 3.2D-01, 5.9D-02, -4.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.840478 8 C s 304 3.274669 11 N s 242 -2.513818 9 C s 39 1.902561 2 C s 184 -1.767484 7 C s 126 -1.692843 5 C s 42 1.634446 2 C pz 470 1.628817 25 H s 214 -1.365878 8 C px 360 1.343503 14 H s Vector 339 Occ=0.000000D+00 E= 3.237017D+00 MO Center= 7.3D-02, 1.6D-01, 7.3D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.727383 2 C s 68 -3.403447 3 C s 155 -2.682022 6 C s 126 2.445659 5 C s 271 2.281171 10 O s 380 -2.240079 16 H s 184 2.009092 7 C s 43 -1.652983 2 C s 300 1.462567 11 N s 97 1.450643 4 C s Vector 340 Occ=0.000000D+00 E= 3.248795D+00 MO Center= -3.0D-01, 2.4D-02, -6.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -4.473917 2 C s 10 4.318922 1 C s 271 3.681815 10 O s 97 2.404665 4 C s 275 -2.391598 10 O s 350 -2.163818 13 H s 460 1.876253 24 H s 360 -1.582219 14 H s 329 -1.318208 12 C s 451 1.316366 23 H s Vector 341 Occ=0.000000D+00 E= 3.270083D+00 MO Center= -5.8D-01, 1.2D-01, -2.1D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.969458 12 C s 126 2.225276 5 C s 213 -2.052279 8 C s 360 -1.934487 14 H s 242 1.630998 9 C s 43 1.534141 2 C s 97 -1.462832 4 C s 184 1.310776 7 C s 188 -1.315967 7 C s 304 -1.311004 11 N s Vector 342 Occ=0.000000D+00 E= 3.274984D+00 MO Center= 1.5D-02, 5.4D-01, -2.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.790613 3 C s 242 -4.952094 9 C s 126 -4.165287 5 C s 184 -3.753404 7 C s 213 3.383738 8 C s 155 3.167316 6 C s 100 2.443841 4 C pz 271 -2.429431 10 O s 370 2.349028 15 H s 430 2.170484 21 H s Vector 343 Occ=0.000000D+00 E= 3.288625D+00 MO Center= 3.6D-01, 1.3D-01, 6.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.715722 7 C s 271 -2.332651 10 O s 300 -2.297857 11 N s 213 -2.067521 8 C s 390 -1.936259 17 H s 39 1.886231 2 C s 97 -1.747873 4 C s 430 -1.485763 21 H s 113 1.406089 4 C dxz 214 1.384873 8 C px Vector 344 Occ=0.000000D+00 E= 3.296117D+00 MO Center= 7.9D-01, 6.4D-01, 1.6D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.869074 8 C s 155 4.648308 6 C s 271 -4.567372 10 O s 300 -2.416123 11 N s 14 2.257231 1 C s 39 2.111395 2 C s 129 -1.995672 5 C pz 420 -1.889975 20 H s 101 -1.797029 4 C s 72 -1.773800 3 C s Vector 345 Occ=0.000000D+00 E= 3.313549D+00 MO Center= 5.4D-01, 5.3D-01, 1.0D+00, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.758668 8 C s 39 2.703036 2 C s 68 -2.653276 3 C s 242 -2.238674 9 C s 10 -2.052789 1 C s 300 1.682229 11 N s 155 1.648812 6 C s 43 1.617171 2 C s 14 1.568713 1 C s 188 -1.517169 7 C s Vector 346 Occ=0.000000D+00 E= 3.330365D+00 MO Center= 4.4D-01, 3.9D-02, 4.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.370673 3 C s 155 3.791357 6 C s 43 3.290149 2 C s 188 -3.041923 7 C s 271 2.863764 10 O s 242 -2.815962 9 C s 39 -2.411214 2 C s 14 -2.398649 1 C s 69 2.145469 3 C px 133 1.984981 5 C pz Vector 347 Occ=0.000000D+00 E= 3.352600D+00 MO Center= 3.3D-01, 9.1D-02, -1.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.850475 5 C s 300 -3.358064 11 N s 333 2.551871 12 C s 213 -2.059667 8 C s 68 2.048573 3 C s 155 -1.969789 6 C s 307 1.869969 11 N pz 98 1.819295 4 C px 184 1.663580 7 C s 75 1.599521 3 C pz Vector 348 Occ=0.000000D+00 E= 3.361101D+00 MO Center= 6.3D-01, 3.6D-01, 9.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.670825 3 C s 155 -4.977198 6 C s 126 4.061060 5 C s 213 -3.719869 8 C s 271 -2.777170 10 O s 98 2.553875 4 C px 39 2.060728 2 C s 70 1.994400 3 C py 304 1.959020 11 N s 300 -1.809176 11 N s Vector 349 Occ=0.000000D+00 E= 3.372178D+00 MO Center= 2.9D-01, -4.7D-02, -1.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -4.710875 3 C s 329 4.561462 12 C s 39 4.428907 2 C s 97 -3.360645 4 C s 42 2.676559 2 C pz 271 2.569628 10 O s 71 2.151747 3 C pz 325 -1.813192 12 C s 275 -1.799097 10 O s 333 1.796027 12 C s Vector 350 Occ=0.000000D+00 E= 3.387636D+00 MO Center= 8.0D-01, 6.7D-01, 1.5D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.123245 3 C s 97 -2.989030 4 C s 126 -2.900626 5 C s 10 -2.399792 1 C s 14 -2.307804 1 C s 70 2.037405 3 C py 390 1.813173 17 H s 213 1.679275 8 C s 410 1.591238 19 H s 271 -1.498186 10 O s Vector 351 Occ=0.000000D+00 E= 3.392021D+00 MO Center= 8.1D-01, 7.0D-01, 1.3D+00, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 9.283472 9 C s 98 -4.730342 4 C px 126 -3.923890 5 C s 214 3.501401 8 C px 14 3.093108 1 C s 159 3.044363 6 C s 155 -2.776798 6 C s 243 -2.676942 9 C px 217 -2.495896 8 C s 430 -2.309658 21 H s Vector 352 Occ=0.000000D+00 E= 3.406909D+00 MO Center= 5.0D-01, -6.7D-02, 6.8D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.080043 3 C s 97 -3.726113 4 C s 184 3.552085 7 C s 329 -3.008586 12 C s 43 2.445571 2 C s 333 -2.239886 12 C s 42 -2.101477 2 C pz 39 -2.034185 2 C s 390 -1.904201 17 H s 440 1.831369 22 H s Vector 353 Occ=0.000000D+00 E= 3.420007D+00 MO Center= 2.9D-01, 2.1D-01, 2.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.298436 3 C s 271 -3.965062 10 O s 242 -2.686167 9 C s 98 2.352060 4 C px 245 -2.185279 9 C pz 243 1.848870 9 C px 244 -1.808948 9 C py 441 -1.725005 22 H s 158 1.712619 6 C pz 155 -1.637307 6 C s Vector 354 Occ=0.000000D+00 E= 3.425393D+00 MO Center= 4.2D-01, 3.9D-01, 7.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.303137 1 C s 10 4.482989 1 C s 126 4.258218 5 C s 97 4.168860 4 C s 213 -4.149914 8 C s 155 3.781836 6 C s 70 -3.378155 3 C py 390 -3.167276 17 H s 68 -3.124950 3 C s 184 -2.326272 7 C s Vector 355 Occ=0.000000D+00 E= 3.432015D+00 MO Center= 4.9D-01, 7.4D-01, 1.8D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.026109 3 C s 127 -3.969315 5 C px 126 -3.686035 5 C s 97 3.493793 4 C s 14 -3.418806 1 C s 98 3.361947 4 C px 242 -3.302157 9 C s 401 -2.434406 18 H s 100 2.386325 4 C pz 420 2.392934 20 H s Vector 356 Occ=0.000000D+00 E= 3.450418D+00 MO Center= -1.7D-01, -1.7D-01, -9.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -3.904968 10 O s 43 3.643013 2 C s 271 3.410315 10 O s 14 -2.555636 1 C s 300 -2.390847 11 N s 72 2.240211 3 C s 74 2.118287 3 C py 188 -2.110843 7 C s 329 2.033997 12 C s 101 1.721382 4 C s Vector 357 Occ=0.000000D+00 E= 3.484396D+00 MO Center= -5.3D-02, 1.2D-04, -3.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.766515 7 C s 97 -3.656538 4 C s 271 3.467877 10 O s 155 -3.406328 6 C s 400 2.528031 18 H s 300 2.232651 11 N s 69 2.028638 3 C px 380 1.884205 16 H s 156 -1.747640 6 C px 71 1.733647 3 C pz Vector 358 Occ=0.000000D+00 E= 3.498100D+00 MO Center= -1.1D-01, -4.3D-01, -1.4D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -3.432359 6 C s 126 3.155132 5 C s 10 2.796578 1 C s 127 2.280723 5 C px 41 -2.186973 2 C py 303 -2.181583 11 N pz 188 2.037176 7 C s 100 -1.889587 4 C pz 271 -1.864317 10 O s 329 -1.844827 12 C s Vector 359 Occ=0.000000D+00 E= 3.505925D+00 MO Center= 5.3D-01, 4.6D-01, 1.0D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -5.758470 4 C s 10 5.496347 1 C s 213 -4.143131 8 C s 39 -3.446342 2 C s 184 3.442017 7 C s 242 3.351730 9 C s 12 -2.079138 1 C py 440 2.013290 22 H s 41 -1.918576 2 C py 271 1.690753 10 O s Vector 360 Occ=0.000000D+00 E= 3.511250D+00 MO Center= 2.7D-01, 4.3D-01, 6.7D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.868060 3 C s 100 2.758616 4 C pz 98 2.301036 4 C px 43 2.118500 2 C s 188 -2.084741 7 C s 300 1.971308 11 N s 242 -1.955795 9 C s 127 -1.708408 5 C px 160 1.699599 6 C px 75 1.479321 3 C pz Vector 361 Occ=0.000000D+00 E= 3.515445D+00 MO Center= 4.9D-02, -3.0D-01, -5.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.799923 6 C s 275 -2.720218 10 O s 127 -2.519354 5 C px 126 -2.471260 5 C s 184 -2.472084 7 C s 400 -2.333164 18 H s 97 2.162603 4 C s 303 -2.043303 11 N pz 39 1.998264 2 C s 242 -1.986335 9 C s Vector 362 Occ=0.000000D+00 E= 3.528892D+00 MO Center= -9.4D-02, 5.1D-01, -7.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.834933 1 C s 39 -8.045922 2 C s 14 4.798714 1 C s 12 -4.495244 1 C py 41 -3.962137 2 C py 329 3.519384 12 C s 304 -3.420089 11 N s 98 2.787759 4 C px 126 2.472944 5 C s 155 -2.477155 6 C s Vector 363 Occ=0.000000D+00 E= 3.543817D+00 MO Center= -1.5D-01, -1.2D-01, -1.0D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.913191 10 O s 43 -2.483225 2 C s 68 -1.996232 3 C s 188 1.943028 7 C s 490 -1.781787 27 H s 98 -1.750396 4 C px 74 -1.736862 3 C py 14 1.652119 1 C s 350 -1.645891 13 H s 133 -1.610969 5 C pz Vector 364 Occ=0.000000D+00 E= 3.545924D+00 MO Center= 3.4D-01, 1.3D-01, 4.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 4.189549 9 C s 275 2.738283 10 O s 155 -2.514450 6 C s 98 -2.451229 4 C px 100 2.116819 4 C pz 126 -2.067898 5 C s 238 -1.882083 9 C s 430 -1.834647 21 H s 128 1.810960 5 C py 129 1.726605 5 C pz Vector 365 Occ=0.000000D+00 E= 3.550911D+00 MO Center= 6.4D-01, 4.0D-01, 4.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.950584 7 C s 155 -4.483836 6 C s 68 3.649685 3 C s 126 3.626629 5 C s 97 -3.323950 4 C s 39 2.793109 2 C s 10 -2.664995 1 C s 213 -2.488509 8 C s 410 -2.008135 19 H s 430 -1.917591 21 H s Vector 366 Occ=0.000000D+00 E= 3.566307D+00 MO Center= -3.2D-01, -8.6D-01, -2.6D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 480 3.405660 26 H s 43 2.808127 2 C s 10 -2.687187 1 C s 470 -2.630243 25 H s 14 -2.610801 1 C s 326 2.515838 12 C px 188 -2.364408 7 C s 300 -2.030072 11 N s 72 2.016817 3 C s 330 1.887759 12 C px Vector 367 Occ=0.000000D+00 E= 3.574781D+00 MO Center= 7.6D-01, 4.8D-01, 9.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.611520 9 C s 184 3.199011 7 C s 213 -2.874674 8 C s 155 -2.669645 6 C s 300 -2.598430 11 N s 430 -1.896653 21 H s 410 -1.741497 19 H s 227 1.646640 8 C dxx 97 -1.532083 4 C s 420 1.521515 20 H s Vector 368 Occ=0.000000D+00 E= 3.587267D+00 MO Center= 7.2D-01, 5.2D-01, 1.3D+00, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 7.217157 9 C s 184 6.701258 7 C s 213 -6.473830 8 C s 155 -5.151829 6 C s 97 -4.163514 4 C s 410 -4.169527 19 H s 430 -4.069121 21 H s 126 4.044096 5 C s 227 3.682972 8 C dxx 420 3.574104 20 H s Vector 369 Occ=0.000000D+00 E= 3.603795D+00 MO Center= -4.7D-02, 2.4D-02, -3.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 4.068703 9 C s 97 -3.693847 4 C s 188 3.685291 7 C s 39 3.350035 2 C s 213 -3.203195 8 C s 300 3.120049 11 N s 43 -2.884624 2 C s 46 -2.771929 2 C pz 271 -2.776040 10 O s 329 -2.671183 12 C s Vector 370 Occ=0.000000D+00 E= 3.605282D+00 MO Center= 2.2D-01, 2.5D-01, 3.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 4.301620 9 C s 68 -3.473482 3 C s 304 -3.082027 11 N s 213 -3.063529 8 C s 98 -2.527646 4 C px 184 1.800819 7 C s 420 1.801236 20 H s 410 -1.725039 19 H s 329 1.688790 12 C s 300 -1.632670 11 N s Vector 371 Occ=0.000000D+00 E= 3.616501D+00 MO Center= -1.8D-02, 4.7D-01, -2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.067174 1 C s 126 -3.659001 5 C s 97 3.557227 4 C s 39 -3.426017 2 C s 11 2.445260 1 C px 41 -2.306504 2 C py 360 2.226488 14 H s 43 -2.115798 2 C s 400 -1.978183 18 H s 7 1.959272 1 C px Vector 372 Occ=0.000000D+00 E= 3.627474D+00 MO Center= 4.4D-01, 5.2D-01, 9.2D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.513001 7 C s 420 -3.364976 20 H s 213 -3.274680 8 C s 39 2.950094 2 C s 202 2.381487 7 C dyz 113 -2.341423 4 C dxz 227 -2.261316 8 C dxx 258 -2.070234 9 C dxz 10 -2.037926 1 C s 155 -2.026441 6 C s Vector 373 Occ=0.000000D+00 E= 3.633831D+00 MO Center= 2.8D-01, 3.6D-01, 3.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.080058 3 C s 242 -5.011954 9 C s 39 -4.262533 2 C s 213 3.883551 8 C s 42 -2.919621 2 C pz 184 -2.269290 7 C s 71 -2.138573 3 C pz 98 2.082102 4 C px 370 1.931076 15 H s 97 1.903628 4 C s Vector 374 Occ=0.000000D+00 E= 3.650845D+00 MO Center= -1.7D-01, 2.2D-01, -8.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 8.162382 11 N s 39 -5.329348 2 C s 40 4.035146 2 C px 329 -3.538849 12 C s 271 3.063239 10 O s 97 2.746870 4 C s 126 -2.696074 5 C s 380 -2.619347 16 H s 41 2.254714 2 C py 71 -2.045795 3 C pz Vector 375 Occ=0.000000D+00 E= 3.667546D+00 MO Center= 8.0D-03, -3.3D-02, -8.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 5.321731 11 N s 41 2.814174 2 C py 14 -2.509189 1 C s 242 -2.201190 9 C s 39 -2.059264 2 C s 75 -2.022614 3 C pz 10 -1.919563 1 C s 68 1.840574 3 C s 54 -1.773881 2 C dxy 329 -1.768186 12 C s Vector 376 Occ=0.000000D+00 E= 3.694340D+00 MO Center= 2.5D-01, 1.7D-01, -2.7D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 5.711656 11 N s 184 -4.122857 7 C s 46 -3.418457 2 C pz 155 2.355082 6 C s 42 2.266014 2 C pz 100 2.247938 4 C pz 333 -2.236358 12 C s 126 -2.190522 5 C s 271 2.196308 10 O s 213 2.032842 8 C s Vector 377 Occ=0.000000D+00 E= 3.703029D+00 MO Center= 9.7D-02, 1.0D-01, 4.4D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.288516 1 C s 155 2.242751 6 C s 73 1.873636 3 C px 188 -1.835331 7 C s 126 -1.758685 5 C s 75 1.730621 3 C pz 83 1.724443 3 C dxy 430 1.667039 21 H s 103 1.597219 4 C py 159 -1.601002 6 C s Vector 378 Occ=0.000000D+00 E= 3.717529D+00 MO Center= 2.0D-01, 1.0D-01, 3.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 390 3.211161 17 H s 188 2.380179 7 C s 69 -2.295902 3 C px 39 2.232332 2 C s 271 -2.233304 10 O s 85 -2.161658 3 C dyy 104 -1.968427 4 C pz 35 -1.630286 2 C s 170 -1.617973 6 C dxy 380 1.505673 16 H s Vector 379 Occ=0.000000D+00 E= 3.720200D+00 MO Center= 2.4D-01, 7.8D-02, 2.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.820208 3 C s 39 -4.882393 2 C s 98 4.356437 4 C px 242 -4.216953 9 C s 243 2.658923 9 C px 70 2.454244 3 C py 184 -2.359068 7 C s 304 1.894943 11 N s 64 -1.877136 3 C s 14 -1.866760 1 C s Vector 380 Occ=0.000000D+00 E= 3.745169D+00 MO Center= 1.0D-01, 2.8D-01, 1.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.710560 4 C s 68 -6.078008 3 C s 242 -2.943558 9 C s 304 -2.571390 11 N s 126 -2.526713 5 C s 217 -2.491772 8 C s 159 2.435268 6 C s 70 -2.316699 3 C py 213 1.973778 8 C s 71 -1.877022 3 C pz Vector 381 Occ=0.000000D+00 E= 3.755855D+00 MO Center= 9.3D-03, -1.4D-01, -7.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.744949 5 C s 68 -3.285840 3 C s 300 3.177957 11 N s 100 -3.062458 4 C pz 99 -2.241179 4 C py 440 2.231702 22 H s 69 -2.114551 3 C px 57 -1.970521 2 C dyz 430 -1.951551 21 H s 227 1.875963 8 C dxx Vector 382 Occ=0.000000D+00 E= 3.764744D+00 MO Center= 1.2D-01, 7.7D-02, -5.4D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.887081 1 C s 98 1.957893 4 C px 14 1.878988 1 C s 45 -1.853532 2 C py 142 1.677186 5 C dxz 329 1.668143 12 C s 97 -1.590707 4 C s 39 -1.505306 2 C s 99 1.497158 4 C py 100 1.371838 4 C pz Vector 383 Occ=0.000000D+00 E= 3.784814D+00 MO Center= 7.3D-01, 6.3D-01, 1.1D+00, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.304711 6 C s 217 -5.277335 8 C s 189 4.462819 7 C px 68 3.671967 3 C s 220 -3.344894 8 C pz 126 -3.217823 5 C s 219 -2.714180 8 C py 213 2.402009 8 C s 100 2.340283 4 C pz 160 2.341682 6 C px Vector 384 Occ=0.000000D+00 E= 3.787618D+00 MO Center= 1.9D-01, -1.3D-02, -1.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.846092 3 C s 39 -3.604272 2 C s 126 -3.506718 5 C s 100 2.384845 4 C pz 271 2.325949 10 O s 55 2.235452 2 C dxz 155 2.020547 6 C s 275 -1.946864 10 O s 440 -1.874041 22 H s 46 1.756714 2 C pz Vector 385 Occ=0.000000D+00 E= 3.803880D+00 MO Center= 4.5D-03, 2.4D-02, 5.7D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.214671 4 C s 126 -5.562879 5 C s 155 5.276915 6 C s 184 -4.728752 7 C s 300 -4.533267 11 N s 10 4.211920 1 C s 213 3.762740 8 C s 14 3.357346 1 C s 380 2.851196 16 H s 242 -2.681758 9 C s Vector 386 Occ=0.000000D+00 E= 3.819027D+00 MO Center= -6.6D-02, -2.7D-01, -5.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.929000 4 C s 71 -2.722139 3 C pz 68 2.340676 3 C s 39 -2.283570 2 C s 243 2.279225 9 C px 84 -2.203948 3 C dxz 242 -2.188408 9 C s 304 -2.154982 11 N s 155 1.981187 6 C s 126 -1.909425 5 C s Vector 387 Occ=0.000000D+00 E= 3.836743D+00 MO Center= -3.6D-01, -5.1D-01, -2.0D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.445584 4 C s 126 -7.415462 5 C s 242 -5.743496 9 C s 213 5.522891 8 C s 184 -5.307077 7 C s 39 4.850182 2 C s 155 4.830971 6 C s 68 -3.981195 3 C s 10 -3.269842 1 C s 14 -3.062039 1 C s Vector 388 Occ=0.000000D+00 E= 3.849332D+00 MO Center= 3.0D-01, 4.5D-01, 1.1D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.604790 4 C s 126 -17.720299 5 C s 242 -17.313850 9 C s 184 -16.466036 7 C s 155 15.754439 6 C s 213 15.579345 8 C s 127 -8.045750 5 C px 214 -7.600609 8 C px 100 5.594849 4 C pz 158 -5.321202 6 C pz Vector 389 Occ=0.000000D+00 E= 3.871792D+00 MO Center= -5.9D-01, -1.7D-01, -7.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.209960 4 C s 68 -3.987443 3 C s 300 -3.176961 11 N s 126 -3.081092 5 C s 14 -2.390352 1 C s 39 2.319139 2 C s 217 2.104596 8 C s 271 1.734929 10 O s 242 -1.683082 9 C s 98 -1.644718 4 C px Vector 390 Occ=0.000000D+00 E= 3.882892D+00 MO Center= -3.4D-01, 2.6D-01, -8.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.061976 4 C s 213 6.632586 8 C s 242 -6.074280 9 C s 184 -5.990899 7 C s 68 -5.884661 3 C s 126 -5.743944 5 C s 155 5.592051 6 C s 43 -3.300287 2 C s 127 -2.966164 5 C px 64 2.898485 3 C s Vector 391 Occ=0.000000D+00 E= 3.899725D+00 MO Center= -4.8D-01, -4.4D-01, -1.2D+00, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.415909 3 C s 300 7.928491 11 N s 39 -6.693906 2 C s 329 -2.976367 12 C s 304 2.927001 11 N s 10 -2.520826 1 C s 14 -2.505442 1 C s 242 -2.205389 9 C s 41 1.879517 2 C py 302 1.866351 11 N py Vector 392 Occ=0.000000D+00 E= 3.910048D+00 MO Center= -6.4D-01, -1.3D-01, -5.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.654146 6 C s 304 2.533937 11 N s 14 2.090561 1 C s 97 1.779358 4 C s 72 -1.594160 3 C s 275 1.593626 10 O s 39 1.583373 2 C s 461 -1.495089 24 H s 43 -1.449154 2 C s 45 -1.438441 2 C py Vector 393 Occ=0.000000D+00 E= 3.924447D+00 MO Center= -3.0D-01, -1.6D-01, -7.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -2.363985 4 C s 14 2.264240 1 C s 271 -2.132671 10 O s 10 1.752938 1 C s 68 1.613295 3 C s 213 1.535919 8 C s 171 -1.491865 6 C dxz 243 -1.472379 9 C px 43 -1.456762 2 C s 260 -1.411633 9 C dyz Vector 394 Occ=0.000000D+00 E= 3.925196D+00 MO Center= -3.2D-01, -9.7D-02, -4.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.080651 3 C s 97 -4.040647 4 C s 43 3.966705 2 C s 275 -3.652831 10 O s 188 -3.618959 7 C s 213 3.167791 8 C s 64 -3.091499 3 C s 200 -3.017107 7 C dxz 155 2.891626 6 C s 227 2.678988 8 C dxx Vector 395 Occ=0.000000D+00 E= 3.944830D+00 MO Center= -3.0D-01, -4.1D-01, -7.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.351669 3 C s 440 2.695975 22 H s 271 -2.278477 10 O s 400 -2.121171 18 H s 260 -2.059121 9 C dyz 122 1.884135 5 C s 227 1.887721 8 C dxx 126 -1.875689 5 C s 238 -1.861023 9 C s 64 -1.839591 3 C s Vector 396 Occ=0.000000D+00 E= 3.965627D+00 MO Center= -4.4D-01, 3.0D-01, -7.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -4.896997 9 C s 97 4.470330 4 C s 126 -3.758649 5 C s 300 3.513850 11 N s 304 3.117481 11 N s 46 2.917376 2 C pz 155 2.825288 6 C s 10 -2.624932 1 C s 213 2.563461 8 C s 98 2.515308 4 C px Vector 397 Occ=0.000000D+00 E= 3.978176D+00 MO Center= 1.3D+00, 1.2D+00, 2.1D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.598479 3 C s 43 2.523427 2 C s 14 -2.056357 1 C s 72 1.853119 3 C s 188 -1.862365 7 C s 69 -1.486342 3 C px 300 -1.454530 11 N s 101 1.406151 4 C s 160 1.339096 6 C px 275 -1.309167 10 O s Vector 398 Occ=0.000000D+00 E= 3.989638D+00 MO Center= -7.2D-02, -2.3D-01, -7.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.427460 4 C s 14 3.971717 1 C s 43 -3.519984 2 C s 126 -3.147152 5 C s 72 -2.733456 3 C s 217 2.458441 8 C s 188 2.436971 7 C s 242 -2.156279 9 C s 10 2.083274 1 C s 101 -2.085851 4 C s Vector 399 Occ=0.000000D+00 E= 3.999083D+00 MO Center= 4.9D-01, 2.8D-01, 2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 4.115627 11 N s 43 -2.688498 2 C s 217 2.430789 8 C s 68 2.205134 3 C s 188 2.171378 7 C s 155 -2.157155 6 C s 160 -1.998671 6 C px 129 1.933190 5 C pz 329 -1.770311 12 C s 133 -1.661495 5 C pz Vector 400 Occ=0.000000D+00 E= 4.004692D+00 MO Center= 4.5D-01, 5.5D-01, 1.1D+00, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.601042 4 C s 68 -3.341602 3 C s 126 -3.076605 5 C s 242 -2.795240 9 C s 155 2.654896 6 C s 213 2.338120 8 C s 271 2.166779 10 O s 93 -1.990456 4 C s 184 -1.944483 7 C s 14 1.924521 1 C s Vector 401 Occ=0.000000D+00 E= 4.013923D+00 MO Center= -2.9D-03, -2.0D-01, -7.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.637908 1 C s 410 2.114227 19 H s 171 1.803218 6 C dxz 10 1.790205 1 C s 111 1.786167 4 C dxx 242 1.551837 9 C s 380 1.491569 16 H s 170 1.471634 6 C dxy 86 -1.431164 3 C dyz 188 1.374804 7 C s Vector 402 Occ=0.000000D+00 E= 4.027722D+00 MO Center= 8.8D-01, 5.5D-01, 1.0D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.506369 3 C s 39 -1.866820 2 C s 98 1.675236 4 C px 64 -1.655556 3 C s 271 -1.605633 10 O s 42 1.364178 2 C pz 304 -1.351929 11 N s 243 1.271775 9 C px 70 1.258449 3 C py 329 1.188795 12 C s Vector 403 Occ=0.000000D+00 E= 4.039971D+00 MO Center= 9.6D-01, 3.1D-01, 4.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.971277 2 C s 68 -2.830415 3 C s 242 2.542984 9 C s 10 -2.410649 1 C s 98 -2.266857 4 C px 41 1.460669 2 C py 97 -1.380709 4 C s 43 1.303544 2 C s 243 -1.275673 9 C px 329 -1.152611 12 C s Vector 404 Occ=0.000000D+00 E= 4.053464D+00 MO Center= 2.7D-01, -1.2D-01, 2.4D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.806630 1 C s 271 2.803490 10 O s 126 -2.766515 5 C s 97 2.284018 4 C s 140 2.136844 5 C dxx 39 -1.950933 2 C s 122 1.827360 5 C s 72 -1.722975 3 C s 68 -1.683368 3 C s 400 -1.588995 18 H s Vector 405 Occ=0.000000D+00 E= 4.059073D+00 MO Center= -8.4D-02, -1.9D-01, -4.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.575812 4 C s 126 -4.378359 5 C s 242 -2.923567 9 C s 213 2.504895 8 C s 155 2.230372 6 C s 140 1.967808 5 C dxx 68 -1.795223 3 C s 122 1.784106 5 C s 400 -1.769309 18 H s 41 -1.615080 2 C py Vector 406 Occ=0.000000D+00 E= 4.069684D+00 MO Center= -4.4D-01, 1.2D-01, 1.0D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.972441 1 C s 126 -2.592200 5 C s 72 -2.463716 3 C s 43 -2.369298 2 C s 100 2.359480 4 C pz 140 2.266948 5 C dxx 400 -2.177930 18 H s 188 2.155762 7 C s 70 1.961553 3 C py 217 1.938371 8 C s Vector 407 Occ=0.000000D+00 E= 4.080417D+00 MO Center= 2.5D-02, 3.2D-01, 7.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.610343 2 C s 155 3.593981 6 C s 410 3.305101 19 H s 171 2.239821 6 C dxz 242 -2.207822 9 C s 430 -2.145299 21 H s 151 -2.093670 6 C s 227 2.022621 8 C dxx 170 1.888755 6 C dxy 97 1.695299 4 C s Vector 408 Occ=0.000000D+00 E= 4.081770D+00 MO Center= 9.8D-02, -3.6D-01, -5.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.831699 8 C s 39 3.616916 2 C s 126 -3.048524 5 C s 68 -2.615079 3 C s 271 -2.230238 10 O s 155 2.045023 6 C s 97 2.025643 4 C s 243 -1.996316 9 C px 98 -1.961355 4 C px 380 1.865047 16 H s Vector 409 Occ=0.000000D+00 E= 4.103096D+00 MO Center= 1.6D-01, -9.1D-02, -7.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.697890 7 C s 97 -4.128338 4 C s 420 3.593706 20 H s 213 -3.429886 8 C s 68 3.386012 3 C s 180 -2.852725 7 C s 39 -2.672275 2 C s 126 2.484195 5 C s 203 -2.120436 7 C dzz 440 -2.092215 22 H s Vector 410 Occ=0.000000D+00 E= 4.111399D+00 MO Center= 5.6D-02, 3.5D-02, -3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.343851 7 C s 420 4.157913 20 H s 97 -3.493514 4 C s 180 -3.082606 7 C s 155 -2.975470 6 C s 200 -2.551401 7 C dxz 14 -2.501891 1 C s 410 -2.186714 19 H s 203 -2.113512 7 C dzz 440 -2.083202 22 H s Vector 411 Occ=0.000000D+00 E= 4.120441D+00 MO Center= 1.8D-01, 2.5D-02, -6.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.121556 5 C s 410 -3.685585 19 H s 155 -3.555577 6 C s 140 -3.219018 5 C dxx 400 2.973504 18 H s 151 2.728774 6 C s 430 2.624484 21 H s 213 2.514098 8 C s 227 -2.389264 8 C dxx 173 2.344953 6 C dyz Vector 412 Occ=0.000000D+00 E= 4.136940D+00 MO Center= -1.0D-01, -3.5D-01, -1.6D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.762288 6 C s 97 4.466481 4 C s 68 -4.147528 3 C s 184 -3.440719 7 C s 126 -2.365040 5 C s 242 -2.073884 9 C s 151 -2.063500 6 C s 10 1.702430 1 C s 39 -1.707807 2 C s 64 1.571230 3 C s Vector 413 Occ=0.000000D+00 E= 4.156149D+00 MO Center= -2.8D-01, -7.6D-02, -3.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.086053 9 C s 213 -4.023253 8 C s 43 -3.935457 2 C s 184 3.438700 7 C s 300 -3.448497 11 N s 155 -2.778928 6 C s 10 2.642285 1 C s 238 -2.490574 9 C s 72 -2.367481 3 C s 188 2.237989 7 C s Vector 414 Occ=0.000000D+00 E= 4.160982D+00 MO Center= 8.0D-01, 2.8D-01, 9.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 7.645895 9 C s 126 -5.173647 5 C s 155 4.214114 6 C s 440 4.170927 22 H s 98 -3.935055 4 C px 238 -3.290383 9 C s 258 2.535305 9 C dxz 256 -2.419991 9 C dxx 261 -2.411837 9 C dzz 227 2.398236 8 C dxx Vector 415 Occ=0.000000D+00 E= 4.164104D+00 MO Center= -3.1D-01, 7.1D-02, -8.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 7.201938 8 C s 242 -6.848059 9 C s 184 -6.330732 7 C s 97 5.473094 4 C s 155 4.378646 6 C s 14 2.888384 1 C s 68 -2.822512 3 C s 180 2.833699 7 C s 214 -2.738331 8 C px 400 2.421977 18 H s Vector 416 Occ=0.000000D+00 E= 4.166746D+00 MO Center= -3.5D-01, 2.5D-01, -4.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 8.340107 9 C s 184 7.618484 7 C s 213 -7.548903 8 C s 155 -6.818137 6 C s 97 -6.595032 4 C s 126 6.304742 5 C s 209 3.059432 8 C s 214 2.897569 8 C px 227 2.557292 8 C dxx 430 -2.502143 21 H s Vector 417 Occ=0.000000D+00 E= 4.187222D+00 MO Center= -2.8D-02, 2.5D-01, -3.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.236144 7 C s 213 -5.000805 8 C s 155 -3.997353 6 C s 126 2.959054 5 C s 97 -2.752813 4 C s 113 -2.328636 4 C dxz 112 -2.140275 4 C dxy 209 2.137368 8 C s 214 1.930618 8 C px 64 1.845212 3 C s Vector 418 Occ=0.000000D+00 E= 4.192886D+00 MO Center= -4.0D-01, 2.9D-01, -1.5D+00, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.265017 3 C s 213 3.756525 8 C s 184 -3.265990 7 C s 70 2.572356 3 C py 64 -2.463321 3 C s 242 -2.330901 9 C s 46 -2.029438 2 C pz 155 1.899796 6 C s 420 -1.850206 20 H s 271 -1.529648 10 O s Vector 419 Occ=0.000000D+00 E= 4.206181D+00 MO Center= 9.0D-02, 3.7D-01, 8.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 8.710571 6 C s 126 -7.667280 5 C s 242 -7.392114 9 C s 184 -6.843427 7 C s 213 5.813975 8 C s 68 5.557421 3 C s 151 -4.306035 6 C s 122 3.871884 5 C s 238 3.318766 9 C s 169 -3.243652 6 C dxx Vector 420 Occ=0.000000D+00 E= 4.223131D+00 MO Center= -1.9D-01, -2.8D-01, -1.7D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.382911 7 C s 43 2.102615 2 C s 97 -1.948180 4 C s 46 1.684498 2 C pz 242 1.370902 9 C s 188 -1.354101 7 C s 420 1.323030 20 H s 430 -1.304056 21 H s 271 -1.221024 10 O s 227 1.160328 8 C dxx Vector 421 Occ=0.000000D+00 E= 4.231872D+00 MO Center= -2.3D-01, -3.1D-01, -8.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.420014 5 C s 213 -6.427442 8 C s 97 -6.196560 4 C s 155 -5.108267 6 C s 68 4.948466 3 C s 184 4.657579 7 C s 242 3.920905 9 C s 304 3.646997 11 N s 209 3.018801 8 C s 122 -2.962382 5 C s Vector 422 Occ=0.000000D+00 E= 4.252744D+00 MO Center= -2.8D-01, -2.1D-01, -4.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.547661 8 C s 155 4.326772 6 C s 39 4.116453 2 C s 184 -3.655387 7 C s 242 -2.848997 9 C s 97 -2.352455 4 C s 43 -2.137617 2 C s 98 1.788960 4 C px 200 -1.708977 7 C dxz 10 -1.679006 1 C s Vector 423 Occ=0.000000D+00 E= 4.264282D+00 MO Center= 4.3D-01, 3.6D-01, 9.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -3.682534 3 C s 39 3.572873 2 C s 43 3.475401 2 C s 126 -2.830439 5 C s 155 2.798339 6 C s 188 -2.568380 7 C s 213 2.403833 8 C s 300 -2.062281 11 N s 243 -1.818738 9 C px 156 -1.799190 6 C px Vector 424 Occ=0.000000D+00 E= 4.268385D+00 MO Center= 9.5D-01, 8.0D-01, 1.5D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 3.166176 6 C px 185 3.028696 7 C px 155 2.943739 6 C s 213 -2.956155 8 C s 242 -2.799793 9 C s 216 -2.123696 8 C pz 300 1.844016 11 N s 97 1.782397 4 C s 247 -1.776250 9 C px 215 -1.746235 8 C py Vector 425 Occ=0.000000D+00 E= 4.284458D+00 MO Center= -2.3D-01, 1.2D-01, -1.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.941476 7 C s 68 2.254267 3 C s 451 1.899249 23 H s 180 -1.591298 7 C s 300 1.521975 11 N s 104 1.489459 4 C pz 113 1.482985 4 C dxz 151 1.463019 6 C s 198 -1.452604 7 C dxx 304 1.439927 11 N s Vector 426 Occ=0.000000D+00 E= 4.292901D+00 MO Center= 5.4D-02, -4.2D-01, -1.6D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.551771 5 C s 300 -4.119042 11 N s 97 -3.409917 4 C s 41 -3.037467 2 C py 14 2.632784 1 C s 100 -2.613599 4 C pz 10 2.457748 1 C s 333 2.454928 12 C s 68 -2.268434 3 C s 213 -2.193145 8 C s Vector 427 Occ=0.000000D+00 E= 4.337776D+00 MO Center= -3.6D-01, 2.9D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.851277 3 C s 39 -5.571750 2 C s 98 3.971243 4 C px 14 -3.106494 1 C s 185 -2.998663 7 C px 156 -2.722592 6 C px 243 2.727748 9 C px 300 2.436922 11 N s 129 -2.389125 5 C pz 159 2.153649 6 C s Vector 428 Occ=0.000000D+00 E= 4.350036D+00 MO Center= -6.6D-01, 2.0D-01, -4.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.596757 3 C s 217 -3.933567 8 C s 43 3.874532 2 C s 242 -3.565557 9 C s 72 3.311462 3 C s 14 -3.294570 1 C s 126 -2.822189 5 C s 188 -2.787526 7 C s 160 2.734456 6 C px 46 2.677135 2 C pz Vector 429 Occ=0.000000D+00 E= 4.384711D+00 MO Center= -7.7D-02, -9.3D-02, -6.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.266805 5 C s 100 -3.239052 4 C pz 68 -3.186887 3 C s 159 3.017212 6 C s 300 -2.998319 11 N s 14 2.946988 1 C s 243 2.835953 9 C px 185 -2.814804 7 C px 213 -2.786114 8 C s 155 -2.762479 6 C s Vector 430 Occ=0.000000D+00 E= 4.398541D+00 MO Center= -6.6D-01, 2.2D-01, -2.0D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.309140 3 C s 97 -4.817103 4 C s 39 -3.467912 2 C s 70 2.993334 3 C py 300 2.853500 11 N s 126 2.761196 5 C s 64 -2.459938 3 C s 460 -1.975693 24 H s 41 -1.955168 2 C py 14 -1.703318 1 C s Vector 431 Occ=0.000000D+00 E= 4.403690D+00 MO Center= -7.5D-01, -2.2D-01, -5.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.357715 3 C s 39 -6.185659 2 C s 97 -4.315047 4 C s 70 3.880059 3 C py 300 3.029135 11 N s 14 -2.579931 1 C s 64 -2.446622 3 C s 390 2.391831 17 H s 40 2.187456 2 C px 85 -2.183643 3 C dyy Vector 432 Occ=0.000000D+00 E= 4.432801D+00 MO Center= 1.4D-01, -2.9D-01, 2.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 5.894295 4 C px 243 4.771074 9 C px 129 -4.049436 5 C pz 156 -3.945969 6 C px 68 3.890052 3 C s 185 -3.874411 7 C px 69 -3.820148 3 C px 216 3.466985 8 C pz 128 -3.119366 5 C py 100 -2.916484 4 C pz Vector 433 Occ=0.000000D+00 E= 4.448123D+00 MO Center= -3.9D-01, 7.7D-02, 3.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 5.085780 4 C px 129 -4.940203 5 C pz 128 -3.699994 5 C py 243 3.244442 9 C px 97 -3.181075 4 C s 217 -3.147397 8 C s 156 -2.926902 6 C px 155 2.837570 6 C s 126 2.651780 5 C s 100 -2.583864 4 C pz Vector 434 Occ=0.000000D+00 E= 4.465103D+00 MO Center= 6.9D-01, 2.9D-01, 3.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 410 -4.964343 19 H s 151 4.867667 6 C s 180 -4.827483 7 C s 420 4.646038 20 H s 209 4.603261 8 C s 213 -4.610306 8 C s 122 -4.088876 5 C s 155 -3.957336 6 C s 198 -3.906874 7 C dxx 140 -3.860726 5 C dxx Vector 435 Occ=0.000000D+00 E= 4.484609D+00 MO Center= 5.2D-01, 1.7D-01, 6.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 440 5.725266 22 H s 430 -5.047470 21 H s 126 4.679298 5 C s 227 4.513603 8 C dxx 155 -4.457055 6 C s 260 -4.248695 9 C dyz 410 3.549000 19 H s 171 3.466300 6 C dxz 400 -3.170045 18 H s 258 3.007065 9 C dxz Vector 436 Occ=0.000000D+00 E= 4.537291D+00 MO Center= 3.5D-01, -6.7D-02, 3.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.810542 3 C s 400 5.050317 18 H s 140 -4.506486 5 C dxx 410 -4.037077 19 H s 430 3.751058 21 H s 159 -3.420640 6 C s 42 -3.192226 2 C pz 97 -3.195067 4 C s 227 -3.057379 8 C dxx 258 -3.043863 9 C dxz Vector 437 Occ=0.000000D+00 E= 4.575408D+00 MO Center= -2.4D-01, -4.7D-01, -4.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.475789 4 C s 300 -4.238754 11 N s 184 -3.492368 7 C s 93 -3.415066 4 C s 39 3.309794 2 C s 304 -3.048924 11 N s 209 -2.952215 8 C s 111 -2.877951 4 C dxx 180 2.641367 7 C s 151 -2.626589 6 C s Vector 438 Occ=0.000000D+00 E= 4.617997D+00 MO Center= 6.7D-02, 3.9D-03, 7.5D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.540659 4 C s 242 -8.465038 9 C s 126 -6.831429 5 C s 113 5.438207 4 C dxz 213 5.042666 8 C s 155 4.763632 6 C s 184 -4.289693 7 C s 112 4.198083 4 C dxy 93 -4.125676 4 C s 180 4.067273 7 C s Vector 439 Occ=0.000000D+00 E= 4.699223D+00 MO Center= 2.4D-01, 3.9D-01, -3.3D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.543961 9 C s 126 4.486239 5 C s 213 -4.251550 8 C s 97 -3.726571 4 C s 113 -3.709933 4 C dxz 155 -3.186016 6 C s 39 -3.095485 2 C s 420 2.997189 20 H s 258 -2.875877 9 C dxz 112 -2.784018 4 C dxy Vector 440 Occ=0.000000D+00 E= 4.716024D+00 MO Center= 8.9D-01, 6.3D-01, 1.7D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.521975 3 C s 400 2.298731 18 H s 155 -2.263268 6 C s 213 2.021199 8 C s 440 -2.006371 22 H s 126 -1.875558 5 C s 159 -1.855421 6 C s 217 1.845942 8 C s 242 1.850003 9 C s 131 1.591394 5 C px Vector 441 Occ=0.000000D+00 E= 4.730046D+00 MO Center= 9.4D-01, 9.8D-01, 1.7D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.297147 3 C s 184 -3.506747 7 C s 14 -3.346666 1 C s 242 -1.694648 9 C s 97 1.631682 4 C s 64 -1.607847 3 C s 102 -1.448530 4 C px 421 1.410045 20 H s 113 1.392238 4 C dxz 275 -1.346172 10 O s Vector 442 Occ=0.000000D+00 E= 4.852933D+00 MO Center= 4.2D-04, -2.5D-01, -2.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.258661 1 C s 43 -1.843711 2 C s 258 1.838068 9 C dxz 93 1.654985 4 C s 440 1.639296 22 H s 188 1.592008 7 C s 68 1.459987 3 C s 257 1.457503 9 C dxy 126 -1.435347 5 C s 113 1.395453 4 C dxz Vector 443 Occ=0.000000D+00 E= 4.926958D+00 MO Center= 1.7D-01, -1.4D-01, -2.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.976213 4 C s 68 3.698453 3 C s 39 -2.988909 2 C s 93 1.596581 4 C s 14 -1.488656 1 C s 140 -1.470985 5 C dxx 400 1.406708 18 H s 304 1.378235 11 N s 258 1.263866 9 C dxz 460 1.221381 24 H s Vector 444 Occ=0.000000D+00 E= 5.016995D+00 MO Center= -4.6D-01, -1.1D+00, -3.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 1.227984 11 N s 460 -1.045739 24 H s 43 -0.965650 2 C s 188 0.903022 7 C s 326 0.827943 12 C px 75 -0.736715 3 C pz 328 0.740150 12 C pz 484 -0.691389 26 H py 470 -0.682356 25 H s 473 0.671061 25 H px Vector 445 Occ=0.000000D+00 E= 5.038233D+00 MO Center= -6.4D-01, -1.4D+00, -3.5D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 1.940815 11 N s 46 1.262052 2 C pz 43 -1.191711 2 C s 41 1.135056 2 C py 14 1.055071 1 C s 341 1.034079 12 C dyz 327 -1.023595 12 C py 242 -0.939663 9 C s 159 0.905923 6 C s 69 0.806236 3 C px Vector 446 Occ=0.000000D+00 E= 5.039152D+00 MO Center= 1.9D-03, -7.0D-01, -3.6D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.829534 3 C s 39 -2.267961 2 C s 74 1.983373 3 C py 64 -1.667665 3 C s 391 1.489504 17 H s 155 -1.468980 6 C s 213 -1.438520 8 C s 85 -1.353356 3 C dyy 87 -1.293991 3 C dzz 45 -1.248392 2 C py Vector 447 Occ=0.000000D+00 E= 5.101188D+00 MO Center= -7.0D-01, 6.8D-01, -1.1D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.161741 4 C px 7 0.988562 1 C px 131 -0.910506 5 C px 39 -0.892429 2 C s 68 0.830881 3 C s 123 0.814258 5 C px 363 0.803011 14 H px 94 0.787427 4 C px 217 -0.782697 8 C s 304 0.777215 11 N s Vector 448 Occ=0.000000D+00 E= 5.116473D+00 MO Center= 1.3D+00, 1.1D+00, 2.2D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 440 -1.601326 22 H s 400 1.532334 18 H s 151 1.517360 6 C s 209 -1.502089 8 C s 218 -1.500089 8 C px 68 1.467008 3 C s 260 1.384121 9 C dyz 140 -1.346285 5 C dxx 98 1.336676 4 C px 227 -1.296737 8 C dxx Vector 449 Occ=0.000000D+00 E= 5.129522D+00 MO Center= 6.8D-01, 8.9D-01, 3.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.727126 4 C s 68 1.599977 3 C s 171 1.363779 6 C dxz 410 1.227062 19 H s 180 1.220232 7 C s 300 1.222498 11 N s 39 -1.210681 2 C s 170 1.041283 6 C dxy 242 -1.010818 9 C s 64 -0.980925 3 C s Vector 450 Occ=0.000000D+00 E= 5.142008D+00 MO Center= -2.9D-01, 4.0D-01, 7.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.867959 3 C s 39 -2.002784 2 C s 227 -1.698493 8 C dxx 430 1.684042 21 H s 97 -1.596414 4 C s 122 -1.518493 5 C s 131 1.520390 5 C px 159 -1.346116 6 C s 238 1.316892 9 C s 140 -1.291601 5 C dxx Vector 451 Occ=0.000000D+00 E= 5.160366D+00 MO Center= 8.2D-02, 4.1D-01, -7.6D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.161706 3 C s 97 -3.226005 4 C s 300 -1.752879 11 N s 64 -1.477045 3 C s 14 1.302218 1 C s 72 -1.227548 3 C s 242 1.100457 9 C s 410 1.094898 19 H s 180 1.045808 7 C s 129 -1.028362 5 C pz Vector 452 Occ=0.000000D+00 E= 5.180093D+00 MO Center= -5.0D-01, -1.0D+00, -2.3D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.206449 2 C s 68 -1.613959 3 C s 315 1.385407 11 N dxy 97 1.337979 4 C s 43 -1.263193 2 C s 309 -1.186372 11 N dxy 299 1.153936 11 N pz 57 -1.128090 2 C dyz 35 -1.059607 2 C s 301 0.917948 11 N px Vector 453 Occ=0.000000D+00 E= 5.242666D+00 MO Center= -1.1D+00, -9.0D-01, -7.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 1.939258 9 C s 304 1.776685 11 N s 43 -1.403456 2 C s 100 -1.395758 4 C pz 188 1.386038 7 C s 98 -1.325763 4 C px 99 -1.279225 4 C py 460 -1.283604 24 H s 71 -1.218537 3 C pz 227 -1.200927 8 C dxx Vector 454 Occ=0.000000D+00 E= 5.252906D+00 MO Center= -6.5D-01, -1.2D+00, -2.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.043885 2 C s 300 -2.552062 11 N s 43 -2.133905 2 C s 242 -1.496865 9 C s 304 1.492444 11 N s 213 1.437631 8 C s 71 1.376884 3 C pz 316 1.350432 11 N dxz 217 1.243681 8 C s 329 -1.238095 12 C s Vector 455 Occ=0.000000D+00 E= 5.260583D+00 MO Center= 1.1D+00, 8.5D-01, 2.0D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 4.976903 8 C dxx 68 4.583242 3 C s 420 4.389853 20 H s 410 -3.793077 19 H s 140 -3.746574 5 C dxx 200 -3.674465 7 C dxz 430 -3.685486 21 H s 202 -3.275235 7 C dyz 173 3.202735 6 C dyz 151 3.171609 6 C s Vector 456 Occ=0.000000D+00 E= 5.277825D+00 MO Center= -6.1D-01, -9.5D-01, -1.5D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.163615 3 C s 43 2.147104 2 C s 72 1.686138 3 C s 14 -1.553485 1 C s 188 -1.460434 7 C s 140 1.357829 5 C dxx 460 -1.343434 24 H s 122 1.317364 5 C s 101 1.310069 4 C s 304 -1.155439 11 N s Vector 457 Occ=0.000000D+00 E= 5.319372D+00 MO Center= 7.6D-01, 5.0D-01, 1.5D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 -2.226707 6 C px 142 -2.126619 5 C dxz 181 -2.101213 7 C px 239 2.099839 9 C px 94 2.038411 4 C px 125 -2.033686 5 C pz 229 -1.986523 8 C dxz 212 1.969309 8 C pz 217 -1.947883 8 C s 141 -1.676849 5 C dxy Vector 458 Occ=0.000000D+00 E= 5.371575D+00 MO Center= -8.7D-01, -9.1D-01, -1.5D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 460 2.125302 24 H s 53 1.831523 2 C dxx 111 -1.740451 4 C dxx 303 -1.693520 11 N pz 97 1.679015 4 C s 380 -1.623282 16 H s 39 -1.595428 2 C s 304 1.544832 11 N s 316 1.442377 11 N dxz 14 1.237761 1 C s Vector 459 Occ=0.000000D+00 E= 5.484615D+00 MO Center= -8.3D-01, -1.5D+00, -2.4D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 5.223418 11 N s 318 2.268675 11 N dyz 14 1.947071 1 C s 303 1.950893 11 N pz 41 1.857831 2 C py 39 -1.631840 2 C s 312 -1.557165 11 N dyz 45 -1.452862 2 C py 333 -1.453919 12 C s 159 1.381974 6 C s Vector 460 Occ=0.000000D+00 E= 5.518519D+00 MO Center= -8.4D-01, -1.4D+00, -2.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 1.908802 12 C s 303 1.834045 11 N pz 319 -1.797641 11 N dzz 35 -1.558414 2 C s 333 -1.472392 12 C s 380 1.365324 16 H s 53 -1.321482 2 C dxx 390 -1.250570 17 H s 307 -1.229223 11 N pz 348 1.190000 12 C dzz Vector 461 Occ=0.000000D+00 E= 5.701123D+00 MO Center= -1.6D+00, -7.5D-01, 6.9D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.217779 3 C s 271 -2.642646 10 O s 97 -2.334752 4 C s 98 2.184514 4 C px 64 -1.831527 3 C s 43 -1.690660 2 C s 82 -1.659186 3 C dxx 111 1.572369 4 C dxx 113 -1.545858 4 C dxz 70 1.528016 3 C py Vector 462 Occ=0.000000D+00 E= 5.848406D+00 MO Center= -1.0D+00, -1.5D+00, -2.3D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 461 1.515210 24 H s 460 1.308737 24 H s 301 1.110277 11 N px 308 1.050783 11 N dxx 314 -1.046756 11 N dxx 304 -1.022907 11 N s 466 0.958888 24 H px 300 -0.949937 11 N s 57 0.756534 2 C dyz 463 -0.751965 24 H px Vector 463 Occ=0.000000D+00 E= 6.075126D+00 MO Center= -1.9D+00, -6.3D-01, 1.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.516962 3 C s 70 2.366682 3 C py 64 -1.969275 3 C s 85 -1.938167 3 C dyy 450 -1.777318 23 H s 390 1.687066 17 H s 269 1.651825 10 O py 271 -1.586921 10 O s 97 -1.352889 4 C s 69 -1.261409 3 C px Vector 464 Occ=0.000000D+00 E= 6.979985D+00 MO Center= -2.0D+00, -8.2D-01, 2.0D-01, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.456580 3 C s 97 -2.042391 4 C s 39 1.953430 2 C s 283 -1.718524 10 O dyz 98 1.601593 4 C px 242 -1.159769 9 C s 289 1.115079 10 O dyz 10 -0.971429 1 C s 70 0.974657 3 C py 40 -0.836368 2 C px Vector 465 Occ=0.000000D+00 E= 7.140378D+00 MO Center= -1.9D+00, -8.2D-01, 1.7D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.715474 2 C s 68 -2.044475 3 C s 97 1.931087 4 C s 281 -1.736679 10 O dxz 300 -1.705671 11 N s 287 1.340035 10 O dxz 126 -1.304536 5 C s 35 -1.267763 2 C s 14 -1.247438 1 C s 10 -1.173982 1 C s Vector 466 Occ=0.000000D+00 E= 7.145205D+00 MO Center= -1.9D+00, -8.1D-01, 2.0D-01, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.457359 2 C s 271 -2.060363 10 O s 68 -2.047695 3 C s 280 1.473065 10 O dxy 450 1.380704 23 H s 273 -1.364657 10 O py 10 -1.234193 1 C s 286 -1.149663 10 O dxy 83 -1.029946 3 C dxy 300 -1.028664 11 N s Vector 467 Occ=0.000000D+00 E= 7.348931D+00 MO Center= -2.0D+00, -8.1D-01, 2.0D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.564096 10 O s 69 2.253024 3 C px 39 -1.893867 2 C s 242 1.759909 9 C s 272 1.716853 10 O px 64 -1.690188 3 C s 213 -1.658076 8 C s 275 1.631580 10 O s 450 -1.532390 23 H s 300 1.422561 11 N s Vector 468 Occ=0.000000D+00 E= 7.525521D+00 MO Center= -2.0D+00, -8.3D-01, 2.0D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.010571 3 C s 275 -2.240147 10 O s 450 -2.093891 23 H s 272 -1.944897 10 O px 14 -1.868571 1 C s 69 -1.821909 3 C px 97 -1.707173 4 C s 273 1.402571 10 O py 288 1.219557 10 O dyy 10 -1.202340 1 C s Vector 469 Occ=0.000000D+00 E= 8.607431D+00 MO Center= 1.2D+00, 9.2D-01, 2.1D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 3.669193 7 C s 151 3.216257 6 C s 209 3.230759 8 C s 184 2.775848 7 C s 14 2.679785 1 C s 238 2.616128 9 C s 122 2.485206 5 C s 126 2.300004 5 C s 213 2.091046 8 C s 242 2.049035 9 C s Vector 470 Occ=0.000000D+00 E= 8.721891D+00 MO Center= 1.0D+00, 7.4D-01, 1.9D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 3.716681 6 C s 209 -3.543674 8 C s 238 -3.529473 9 C s 122 3.170888 5 C s 155 2.890376 6 C s 213 -2.667043 8 C s 242 -2.472430 9 C s 126 2.362084 5 C s 163 -1.664992 6 C dxx 166 -1.670099 6 C dyy Vector 471 Occ=0.000000D+00 E= 8.737974D+00 MO Center= 7.6D-01, 5.3D-01, 1.7D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.341116 4 C s 93 4.129462 4 C s 180 -3.347197 7 C s 184 -2.913968 7 C s 14 2.801385 1 C s 122 2.728495 5 C s 238 2.463415 9 C s 108 -2.031717 4 C dyy 105 -2.013990 4 C dxx 110 -2.022762 4 C dzz Vector 472 Occ=0.000000D+00 E= 8.837373D+00 MO Center= -5.4D-01, -9.4D-01, -3.3D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 8.883690 12 C s 10 5.036132 1 C s 325 4.829188 12 C s 39 -3.362830 2 C s 304 -2.798400 11 N s 346 -2.809339 12 C dyy 337 -2.794025 12 C dxx 340 -2.791234 12 C dyy 342 -2.779247 12 C dzz 343 -2.746176 12 C dxx Vector 473 Occ=0.000000D+00 E= 8.875418D+00 MO Center= -6.4D-01, 3.4D-01, -1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.805270 1 C s 68 -4.907202 3 C s 6 4.746041 1 C s 14 3.383626 1 C s 329 -3.152436 12 C s 18 -2.631054 1 C dxx 23 -2.630344 1 C dzz 21 -2.612839 1 C dyy 29 -2.524536 1 C dzz 24 -2.499203 1 C dxx Vector 474 Occ=0.000000D+00 E= 8.885202D+00 MO Center= -3.2D-01, -5.8D-01, -1.1D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.287794 2 C s 68 -6.924659 3 C s 35 3.435142 2 C s 329 3.396751 12 C s 10 -2.610008 1 C s 53 -2.589766 2 C dxx 64 -2.602292 3 C s 56 -2.459384 2 C dyy 58 -2.462383 2 C dzz 47 -2.295640 2 C dxx Vector 475 Occ=0.000000D+00 E= 8.936003D+00 MO Center= -4.3D-01, -3.5D-01, -6.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.660345 3 C s 39 4.743563 2 C s 35 3.244687 2 C s 64 3.180140 3 C s 14 2.836043 1 C s 85 -2.764490 3 C dyy 6 2.750623 1 C s 82 -2.624432 3 C dxx 87 -2.572795 3 C dzz 81 -2.303275 3 C dzz Vector 476 Occ=0.000000D+00 E= 8.940507D+00 MO Center= 1.1D+00, 8.0D-01, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.398668 7 C s 97 4.830941 4 C s 180 3.687885 7 C s 126 -3.173346 5 C s 213 -3.061090 8 C s 93 2.980978 4 C s 39 2.446568 2 C s 209 -2.359628 8 C s 155 -2.113113 6 C s 195 -1.953844 7 C dyy Vector 477 Occ=0.000000D+00 E= 8.968017D+00 MO Center= 8.8D-01, 6.7D-01, 1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -5.448084 9 C s 126 5.347168 5 C s 155 -5.289798 6 C s 213 4.807854 8 C s 159 4.466228 6 C s 217 -4.127421 8 C s 160 3.084326 6 C px 238 -2.696150 9 C s 122 2.615725 5 C s 151 -2.621884 6 C s Vector 478 Occ=0.000000D+00 E= 9.079452D+00 MO Center= 8.0D-01, 5.6D-01, 1.7D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.455913 4 C s 126 -7.892115 5 C s 242 -7.469984 9 C s 213 6.402046 8 C s 155 6.321479 6 C s 184 -5.557605 7 C s 93 2.467794 4 C s 238 -2.307271 9 C s 122 -2.262402 5 C s 209 1.979928 8 C s Vector 479 Occ=0.000000D+00 E= 1.293086D+01 MO Center= -8.1D-01, -1.5D+00, -2.4D+00, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 8.052246 11 N s 296 6.411301 11 N s 304 -4.147722 11 N s 311 -3.259586 11 N dyy 313 -3.234408 11 N dzz 308 -3.214965 11 N dxx 314 -2.959040 11 N dxx 319 -2.933367 11 N dzz 317 -2.841888 11 N dyy 43 1.982615 2 C s Vector 480 Occ=0.000000D+00 E= 1.791152D+01 MO Center= -2.0D+00, -8.3D-01, 2.1D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 7.503917 10 O s 271 7.455934 10 O s 275 -4.608214 10 O s 279 -3.328088 10 O dxx 284 -3.336316 10 O dzz 282 -3.319013 10 O dyy 285 -2.902854 10 O dxx 290 -2.900551 10 O dzz 288 -2.885194 10 O dyy 14 -2.334361 1 C s Vector 481 Occ=0.000000D+00 E= 3.483022D+01 MO Center= 1.1D+00, 9.0D-01, 2.1D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.406416 1 C s 126 3.198176 5 C s 68 3.047486 3 C s 180 2.987992 7 C s 151 2.973012 6 C s 209 2.929829 8 C s 184 2.833866 7 C s 155 2.752161 6 C s 213 2.762331 8 C s 242 2.528204 9 C s Vector 482 Occ=0.000000D+00 E= 3.540551D+01 MO Center= -5.2D-01, -1.1D+00, -3.3D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 10.893801 12 C s 304 -4.435460 11 N s 325 4.395411 12 C s 321 -4.161603 12 C s 346 -3.162691 12 C dyy 343 -3.129635 12 C dxx 10 3.051404 1 C s 348 -3.022165 12 C dzz 14 2.716104 1 C s 337 -2.556195 12 C dxx Vector 483 Occ=0.000000D+00 E= 3.551935D+01 MO Center= -6.6D-01, 6.4D-01, -2.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.958617 1 C s 6 4.968373 1 C s 14 4.390178 1 C s 2 -4.154949 1 C s 39 3.722768 2 C s 329 -3.357110 12 C s 27 -2.872876 1 C dyy 29 -2.856796 1 C dzz 24 -2.785562 1 C dxx 21 -2.570632 1 C dyy Vector 484 Occ=0.000000D+00 E= 3.575817D+01 MO Center= 1.2D+00, 9.3D-01, 2.0D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.758904 7 C s 68 -4.764390 3 C s 180 4.569457 7 C s 126 -4.530222 5 C s 97 4.300357 4 C s 176 -3.561156 7 C s 213 -2.642150 8 C s 242 -2.623170 9 C s 203 -2.386209 7 C dzz 201 -2.323834 7 C dyy Vector 485 Occ=0.000000D+00 E= 3.583946D+01 MO Center= 1.2D+00, 1.1D+00, 2.3D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.484026 6 C s 213 -5.967644 8 C s 151 4.038319 6 C s 209 -3.827148 8 C s 147 -3.254478 6 C s 159 -3.203034 6 C s 217 3.158291 8 C s 205 3.085001 8 C s 227 2.618751 8 C dxx 174 -2.468365 6 C dzz Vector 486 Occ=0.000000D+00 E= 3.593589D+01 MO Center= 3.3D-01, -1.1D-01, -2.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.789868 2 C s 242 -5.025284 9 C s 10 -4.307778 1 C s 35 3.264937 2 C s 31 -3.123133 2 C s 126 3.078585 5 C s 155 -2.849207 6 C s 58 -2.585281 2 C dzz 159 2.574175 6 C s 238 -2.540029 9 C s Vector 487 Occ=0.000000D+00 E= 3.598102D+01 MO Center= 2.3D-01, 1.8D-01, 6.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.734470 2 C s 126 -5.058557 5 C s 242 4.255714 9 C s 10 -3.739771 1 C s 68 3.533466 3 C s 159 -3.479976 6 C s 122 -3.453415 5 C s 238 3.211368 9 C s 217 2.950026 8 C s 118 2.924736 5 C s Vector 488 Occ=0.000000D+00 E= 3.616703D+01 MO Center= 5.5D-01, 3.9D-01, 1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.097119 4 C s 93 4.334197 4 C s 89 -3.322143 4 C s 14 3.302626 1 C s 122 2.783310 5 C s 238 2.591190 9 C s 155 -2.573338 6 C s 111 -2.514779 4 C dxx 116 -2.357674 4 C dzz 151 -2.347170 6 C s Vector 489 Occ=0.000000D+00 E= 3.650469D+01 MO Center= -3.4D-01, -5.5D-01, -9.6D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.513995 3 C s 39 -7.188265 2 C s 64 4.320173 3 C s 60 -3.637892 3 C s 82 -2.774299 3 C dxx 85 -2.581230 3 C dyy 87 -2.541916 3 C dzz 126 -2.344787 5 C s 79 -2.270449 3 C dyy 76 -2.248970 3 C dxx Vector 490 Occ=0.000000D+00 E= 3.669250D+01 MO Center= 6.1D-01, 3.3D-01, 1.4D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.867126 4 C s 126 -5.804911 5 C s 242 -5.756326 9 C s 213 3.907617 8 C s 155 3.604240 6 C s 68 -3.383428 3 C s 93 3.371914 4 C s 180 -3.073478 7 C s 209 2.800879 8 C s 238 -2.778228 9 C s Vector 491 Occ=0.000000D+00 E= 5.135292D+01 MO Center= -8.1D-01, -1.5D+00, -2.4D+00, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 9.413942 11 N s 304 -5.398676 11 N s 296 4.732335 11 N s 292 -4.513805 11 N s 319 -3.335404 11 N dzz 314 -3.210976 11 N dxx 317 -3.150702 11 N dyy 311 -2.675227 11 N dyy 291 2.652249 11 N s 43 2.630137 2 C s Vector 492 Occ=0.000000D+00 E= 6.812824D+01 MO Center= -2.0D+00, -8.3D-01, 2.1D-01, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.716670 10 O s 267 5.210193 10 O s 275 -5.146438 10 O s 263 -4.419471 10 O s 262 2.730318 10 O s 285 -2.737559 10 O dxx 288 -2.715730 10 O dyy 290 -2.711763 10 O dzz 14 -2.646237 1 C s 68 -2.599918 3 C s Final MO vectors ---------------- global array: alpha evecs[1:498,1:498], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.00001 -0.00001 -0.00003 0.00130 0.00003 0.00001 2 -0.00002 0.00004 0.00003 0.00112 -0.00000 0.00001 3 0.00001 0.00000 -0.00003 0.00005 0.00004 0.00004 4 0.00001 -0.00009 -0.00010 -0.00028 0.00006 0.00003 5 0.00000 -0.00001 0.00013 0.00008 -0.00001 -0.00002 6 -0.00020 -0.00057 0.00083 0.00889 -0.00030 -0.00025 7 -0.00003 0.00003 0.00006 -0.00003 -0.00009 -0.00016 8 0.00005 0.00026 0.00080 0.00056 -0.00052 -0.00043 9 -0.00021 -0.00009 -0.00093 -0.00014 0.00035 -0.00010 10 0.00053 0.00358 -0.00097 -0.02256 -0.00069 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0.00000 0.00000 0.00000 0.00000 0.00000 center of mass -------------- x = 0.01389613 y = -0.01039602 z = 0.12187981 moments of inertia (a.u.) ------------------ 3256.252979099905 -389.041964026383 -804.715491342161 -389.041964026383 3546.040139738012 -937.997022164082 -804.715491342161 -937.997022164082 1592.707531864195 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -45.000000 -45.000000 90.000000 1 1 0 0 0.236749 0.118375 0.118375 -0.000000 1 0 1 0 1.084173 0.542086 0.542086 0.000000 1 0 0 1 -0.462132 -0.231066 -0.231066 0.000000 2 2 0 0 -50.950259 -295.312567 -295.312567 539.674876 2 1 1 0 -3.386427 -104.224364 -104.224364 205.062301 2 1 0 1 1.804995 -221.975152 -221.975152 445.755300 2 0 2 0 -59.058687 -218.191460 -218.191460 377.324234 2 0 1 1 2.571178 -260.897670 -260.897670 524.366518 2 0 0 2 -51.908233 -771.348891 -771.348891 1490.789548 Task times cpu: 3252.8s wall: 3275.1s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-C10H15N1O1-86023.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 45 is plotted max element 0.40833430596677101 Task times cpu: 1.3s wall: 1.4s 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-C10H15N1O1-86023.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 46 is plotted max element 0.20765369088971211 Task times cpu: 0.9s wall: 0.9s 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: 363 363 5.77e+05 1.42e+04 4.01e+05 0 0 8.69e+04 number of processes/call 1.01e+00 1.18e+00 1.00e+00 0.00e+00 0.00e+00 bytes total: 1.99e+09 2.08e+08 1.29e+09 0.00e+00 0.00e+00 6.95e+05 bytes remote: 2.60e+08 6.52e+07 9.10e+07 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 21952016 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 184536 68965256 maximum total K-bytes 185 68966 maximum total M-bytes 1 69 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: 3255.1s wall: 3277.5s # MYMACHINENAME: Eric Bylaska - we29676.emsl.pnl.gov :MYMACHINENAME