argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2019-12-8-13-28-97106.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS0 scratch_dir /home/bylaska/Projects/Work/RUNARROWS0 ######################### START NWCHEM INPUT DECK - NWJOB 97106 ######################## # # NWChemJobId: 5d873ac649db98e83c99ab20 # # NWChem Input Generation (tnt_submit5) - The current time is Sun Sep 22 02:11:27 2019 # - adding tag homolumoresubmitjob:6761:homolumoresubmitjob osmiles:COc1cc(C=O)ccc1O:osmiles to input deck. # # - pubchem_synonyms = ['vanillin', '4-Hydroxy-3-methoxybenzaldehyde', '121-33-5', 'Vanillaldehyde', 'Vanillic aldehyde', 'p-Vanillin', 'Vanilla', 'Lioxin', '2-Methoxy-4-formylphenol', 'Vanilline', '4-Hydroxy-m-anisaldehyde', '3-Methoxy-4-hydroxybenzalde # # - queue_number = 97106 # - mformula = C8H8O3 # - name = /srv/arrows/Projects/Work/homolumo-6761.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients} # - smiles = COc1cc(C=O)ccc1O # - csmiles = COc1cc(C=O)ccc1O # - InChI = InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 # - InChIKey = MWOOGOJBHIARFG-UHFFFAOYSA-N # - pubchem_cid = 1183 # - pubchem_smiles = COC1=C(C=CC(=C1)C=O)O # - pubchem_iupac = 4-hydroxy-3-methoxybenzaldehyde # - pubchem_synonym0 = vanillin # - 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 # # # # O H # # # # | | | # | | | # | | | # | | | # | | | # |_| __ H # _/ \_ _/ \_ # __/ \__ __/ _/ \_ __ # __/ \_ _/ _/ \__ __/ # \_ _/ _/ \_ _/ # H \_/ _/ \__/ # | / | # | | | # | | | # | | | # | | | # | | | # | | | # | \_ | | # |_ \_ _ H # _/ \_ \_ _/ \_ # __/ \__ \_ _/ \__ ___ # __/ \_ \ __/ \__ __/ # \_ _/ # H \__/ O # | # | # | # | # | # | H # # / # O / # | # __ / # \__ / # \_ | # \/_________ H # | # | # | # | # | # | # # # H # # # # # title "swnc: cb theory=dft xc=b3lyp formula=C8H8O3 charge=0 mult=1 machinejob:Shirky " #vtag= homolumoresubmitjob:6761:homolumoresubmitjob osmiles:COc1cc(C=O)ccc1O:osmiles echo start dft-b3lyp-C8H8O3-97106 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz O -1.339915 2.736916 2.507768 C -1.224270 1.556593 2.259751 C -0.521939 1.004291 1.088660 C 0.085268 1.841337 0.148673 C 0.740955 1.280524 -0.928204 C 0.810924 -0.105910 -1.098440 O 1.508019 -0.650955 -2.141285 C 0.180457 -0.957711 -0.174492 O 0.178452 -2.320743 -0.202116 C 0.252201 -3.041300 -1.437657 C -0.468194 -0.376350 0.910876 H -1.662908 0.796210 2.936057 H 0.037990 2.912132 0.281611 H 1.230590 1.914523 -1.658743 H 1.872469 0.056062 -2.682651 H 0.015334 -4.069222 -1.177380 H 1.243678 -2.989034 -1.877456 H -0.484705 -2.668487 -2.150225 H -0.939900 -1.039437 1.624492 end basis "ao basis" cartesian print C library 6-311++G(2d,2p) H 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 1.576000 2.096000 1.635000 1.635000 1.635000 1.635000 1.576000 1.635000 1.576000 2.096000 1.635000 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-C8H8O3-97106.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 40 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-C8H8O3-97106.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 41 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 97106 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2018 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = arrow1 program = /home/bylaska/bin/nwchem date = Sun Dec 8 13:28:03 2019 compiled = Thu_Oct_18_13:22:46_2018 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = N/A ga revision = 5.6.5 use scalapack = F input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2019-12-8-13-28-97106.nw prefix = dft-b3lyp-C8H8O3-97106. data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-C8H8O3-97106.db status = startup nproc = 32 time left = -1s Memory information ------------------ heap = 62259198 doubles = 475.0 Mbytes stack = 62259195 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036793 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /home/bylaska/Projects/Work/RUNARROWS0 0 scratch = /home/bylaska/Projects/Work/RUNARROWS0 NWChem Input Module ------------------- swnc: cb theory=dft xc=b3lyp formula=C8H8O3 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 O 8.0000 -1.38013260 2.73387431 2.49244746 2 C 6.0000 -1.26448760 1.55355131 2.24443046 3 C 6.0000 -0.56215660 1.00124931 1.07333946 4 C 6.0000 0.04505040 1.83829531 0.13335246 5 C 6.0000 0.70073740 1.27748231 -0.94352454 6 C 6.0000 0.77070640 -0.10895169 -1.11376054 7 O 8.0000 1.46780140 -0.65399669 -2.15660554 8 C 6.0000 0.14023940 -0.96075269 -0.18981254 9 O 8.0000 0.13823440 -2.32378469 -0.21743654 10 C 6.0000 0.21198340 -3.04434169 -1.45297754 11 C 6.0000 -0.50841160 -0.37939169 0.89555546 12 H 1.0000 -1.70312560 0.79316831 2.92073646 13 H 1.0000 -0.00222760 2.90909031 0.26629046 14 H 1.0000 1.19037240 1.91148131 -1.67406354 15 H 1.0000 1.83225140 0.05302031 -2.69797154 16 H 1.0000 -0.02488360 -4.07226369 -1.19270054 17 H 1.0000 1.20346040 -2.99207569 -1.89277654 18 H 1.0000 -0.52492260 -2.67152869 -2.16554554 19 H 1.0000 -0.98011760 -1.04247869 1.60917146 Atomic Mass ----------- O 15.994910 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 581.3893826478 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 XYZ format geometry ------------------- 19 geometry O -1.38013260 2.73387431 2.49244746 C -1.26448760 1.55355131 2.24443046 C -0.56215660 1.00124931 1.07333946 C 0.04505040 1.83829531 0.13335246 C 0.70073740 1.27748231 -0.94352454 C 0.77070640 -0.10895169 -1.11376054 O 1.46780140 -0.65399669 -2.15660554 C 0.14023940 -0.96075269 -0.18981254 O 0.13823440 -2.32378469 -0.21743654 C 0.21198340 -3.04434169 -1.45297754 C -0.50841160 -0.37939169 0.89555546 H -1.70312560 0.79316831 2.92073646 H -0.00222760 2.90909031 0.26629046 H 1.19037240 1.91148131 -1.67406354 H 1.83225140 0.05302031 -2.69797154 H -0.02488360 -4.07226369 -1.19270054 H 1.20346040 -2.99207569 -1.89277654 H -0.52492260 -2.67152869 -2.16554554 H -0.98011760 -1.04247869 1.60917146 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 O | 2.28965 | 1.21163 3 C | 2 C | 2.78359 | 1.47301 4 C | 3 C | 2.64084 | 1.39747 5 C | 4 C | 2.60762 | 1.37989 6 C | 5 C | 2.64297 | 1.39860 7 O | 6 C | 2.58454 | 1.36768 8 C | 6 C | 2.65689 | 1.40596 9 O | 8 C | 2.57629 | 1.36331 10 C | 9 O | 2.70647 | 1.43220 11 C | 3 C | 2.63253 | 1.39308 11 C | 8 C | 2.62988 | 1.39167 12 H | 2 C | 2.09408 | 1.10814 13 H | 4 C | 2.04100 | 1.08005 14 H | 5 C | 2.04875 | 1.08415 15 H | 7 O | 1.81824 | 0.96217 16 H | 10 C | 2.05318 | 1.08650 17 H | 10 C | 2.05206 | 1.08590 18 H | 10 C | 2.06125 | 1.09077 19 H | 11 C | 2.04531 | 1.08233 ------------------------------------------------------------------------------ number of included internuclear distances: 19 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 1 O | 2 C | 3 C | 125.00 1 O | 2 C | 12 H | 120.38 3 C | 2 C | 12 H | 114.62 2 C | 3 C | 4 C | 121.15 2 C | 3 C | 11 C | 119.44 4 C | 3 C | 11 C | 119.41 3 C | 4 C | 5 C | 119.21 3 C | 4 C | 13 H | 119.47 5 C | 4 C | 13 H | 121.32 4 C | 5 C | 6 C | 121.44 4 C | 5 C | 14 H | 120.19 6 C | 5 C | 14 H | 118.37 5 C | 6 C | 7 O | 120.89 5 C | 6 C | 8 C | 119.88 7 O | 6 C | 8 C | 119.22 6 C | 7 O | 15 H | 109.22 6 C | 8 C | 9 O | 126.37 6 C | 8 C | 11 C | 117.93 9 O | 8 C | 11 C | 115.64 8 C | 9 O | 10 C | 121.36 9 O | 10 C | 16 H | 104.96 9 O | 10 C | 17 H | 111.85 9 O | 10 C | 18 H | 110.91 16 H | 10 C | 17 H | 109.98 16 H | 10 C | 18 H | 109.43 17 H | 10 C | 18 H | 109.62 3 C | 11 C | 8 C | 122.11 3 C | 11 C | 19 H | 120.41 8 C | 11 C | 19 H | 117.48 ------------------------------------------------------------------------------ number of included internuclear angles: 29 ============================================================================== 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 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 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=C8H8O3 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 O 6-311++G(2d,2p) 11 29 5s4p2d solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 0.98000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 8.000 1.576 2 6.000 2.096 3 6.000 1.635 4 6.000 1.635 5 6.000 1.635 6 6.000 1.635 7 8.000 1.576 8 6.000 1.635 9 8.000 1.576 10 6.000 2.096 11 6.000 1.635 12 1.000 1.172 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 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -2.60807244 5.16627334 4.71004275 1.576 2 -2.38953508 2.93578629 4.24135857 2.096 3 -1.06232194 1.89208685 2.02831748 1.635 4 0.08513291 3.47387443 0.25199961 1.635 5 1.32420168 2.41409153 -1.78300284 1.635 6 1.45642391 -0.20588884 -2.10470223 1.635 7 2.77374245 -1.23587454 -4.07539353 1.576 8 0.26501404 -1.81555932 -0.35869369 1.635 9 0.26122514 -4.39131632 -0.41089548 1.576 10 0.40059054 -5.75297160 -2.74572941 2.096 11 -0.96075861 -0.71694633 1.69235443 1.635 12 -3.21844071 1.49887077 5.51939160 1.172 13 -0.00420955 5.49738357 0.50321601 1.172 14 2.24947766 3.61217591 -3.16352137 1.172 15 3.46245309 0.10019386 -5.09842693 1.172 16 -0.04702319 -7.69546252 -2.25387720 1.172 17 2.27421039 -5.65420319 -3.57682901 1.172 18 -0.99195988 -5.04845719 -4.09228768 1.172 19 -1.85215370 -1.96999907 3.04089313 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 66, 0 ) 0 2 ( 75, 0 ) 0 3 ( 18, 0 ) 0 4 ( 43, 0 ) 0 5 ( 46, 0 ) 0 6 ( 31, 0 ) 0 7 ( 59, 0 ) 0 8 ( 32, 0 ) 0 9 ( 43, 0 ) 0 10 ( 88, 0 ) 0 11 ( 36, 0 ) 0 12 ( 33, 0 ) 0 13 ( 65, 0 ) 0 14 ( 69, 0 ) 0 15 ( 63, 0 ) 0 16 ( 32, 0 ) 0 17 ( 29, 0 ) 0 18 ( 31, 0 ) 0 19 ( 66, 0 ) 0 number of -cosmo- surface points = 925 molecular surface = 178.034 angstrom**2 molecular volume = 99.736 angstrom**3 G(cav/disp) = 1.750 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 80 Alpha electrons : 40 Beta electrons : 40 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: 399 number of shells: 169 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 20.0 434 C 0.70 49 19.0 434 H 0.35 45 19.0 434 Grid pruning is: on Number of quadrature shells: 899 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.29821E-07 Largest S eigenvalue : 8.45580E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 6.30D-07 1.61D-06 3.55D-06 6.04D-06 8.46D-06 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -529.68484546 Non-variational initial energy ------------------------------ Total energy = -536.531108 1-e energy = -1872.882287 2-e energy = 754.961797 HOMO = -0.254040 LUMO = -0.072740 Time after variat. SCF: 38.0 Time prior to 1st pass: 38.0 Grid integrated density: 79.997332760206 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.08 62080838 Stack Space remaining (MW): 62.26 62256564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -534.9710231825 -1.12D+03 1.09D+02 3.17D+00 77.7 d= 0,ls=0.0,diis 2 -529.3346173222 5.64D+00 3.69D+00 2.46D+01 129.0 Grid integrated density: 80.000086571381 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 3 -531.1906379897 -1.86D+00 7.15D-01 1.26D+01 180.9 Grid integrated density: 80.000089048804 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 4 -531.3551690649 -1.65D-01 4.51D-01 1.15D+01 234.5 Grid integrated density: 80.000090679723 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 5 -531.3094154389 4.58D-02 7.79D-02 1.20D+01 287.7 Grid integrated density: 80.000097223000 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 6 -531.4162571929 -1.07D-01 1.18D+00 1.12D+01 341.5 Grid integrated density: 80.000095591474 Requested integration accuracy: 0.10E-05 Resetting Diis d= 0,ls=0.0,diis 7 -531.4247998464 -8.54D-03 2.44D-01 1.11D+01 397.6 Grid integrated density: 80.000095518510 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 8 -531.4267697088 -1.97D-03 1.11D+02 1.11D+01 452.4 d= 0,ls=0.0,diis 9 -535.0136658568 -3.59D+00 7.61D-03 4.19D+00 491.6 d= 0,ls=0.0,diis 10 -535.0348272117 -2.12D-02 4.18D-03 4.08D+00 532.7 d= 0,ls=0.0,diis 11 -535.4598858987 -4.25D-01 1.07D-03 2.36D-01 572.4 d= 0,ls=0.0,diis 12 -535.4869745643 -2.71D-02 3.66D-04 3.43D-02 614.5 d= 0,ls=0.0,diis 13 -535.4907461294 -3.77D-03 1.40D-04 6.42D-03 654.2 d= 0,ls=0.0,diis 14 -535.4913781750 -6.32D-04 3.33D-05 3.69D-04 694.8 d= 0,ls=0.0,diis 15 -535.4914109918 -3.28D-05 1.52D-05 4.34D-05 734.5 d= 0,ls=0.0,diis 16 -535.4914149667 -3.97D-06 6.92D-06 7.50D-06 775.3 d= 0,ls=0.0,diis 17 -535.4914158353 -8.69D-07 1.95D-06 5.65D-07 815.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.08 62077102 Stack Space remaining (MW): 62.26 62256564 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -535.5113067981 -1.99D-02 1.48D-03 1.34D-02 862.9 d= 0,ls=0.0,diis 2 -535.5145824087 -3.28D-03 2.77D-04 1.72D-02 910.3 d= 0,ls=0.0,diis 3 -535.5160596487 -1.48D-03 1.38D-04 2.40D-03 956.7 d= 0,ls=0.0,diis 4 -535.5162613954 -2.02D-04 3.74D-05 2.21D-04 1003.2 d= 0,ls=0.0,diis 5 -535.5162792189 -1.78D-05 1.82D-05 7.69D-05 1050.7 d= 0,ls=0.0,diis 6 -535.5162880558 -8.84D-06 5.11D-06 2.78D-06 1097.6 d= 0,ls=0.0,diis 7 -535.5162883377 -2.82D-07 1.13D-06 5.15D-07 1145.7 Total DFT energy = -535.516288337715 One electron energy = -1881.317700849524 Coulomb energy = 836.610960641888 Exchange-Corr. energy = -72.248006839650 Nuclear repulsion energy = 581.389382647801 COSMO energy = 0.049076061771 Numeric. integr. density = 79.999990119694 Total iterative time = 1107.8s COSMO solvation results ----------------------- gas phase energy = -535.491415835252 sol phase energy = -535.516288337715 (electrostatic) solvation energy = 0.024872502463 ( 15.61 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.917441D+01 MO Center= 1.5D+00, -6.5D-01, -2.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.552725 7 O s 176 0.463158 7 O s 184 0.040452 7 O s Vector 2 Occ=2.000000D+00 E=-1.916984D+01 MO Center= 1.4D-01, -2.3D+00, -2.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.552751 9 O s 234 0.463094 9 O s 242 0.046000 9 O s 155 -0.025109 6 C s 213 0.025234 8 C s Vector 3 Occ=2.000000D+00 E=-1.913947D+01 MO Center= -1.4D+00, 2.7D+00, 2.5D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552656 1 O s 2 0.463414 1 O s 10 0.037363 1 O s Vector 4 Occ=2.000000D+00 E=-1.027386D+01 MO Center= -1.3D+00, 1.6D+00, 2.2D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565192 2 C s 31 0.453103 2 C s 39 0.059885 2 C s 72 -0.045138 3 C s 35 0.034783 2 C s 130 0.025948 5 C s Vector 5 Occ=2.000000D+00 E=-1.026225D+01 MO Center= 7.7D-01, -1.1D-01, -1.1D+00, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.565111 6 C s 147 0.452556 6 C s 155 0.057499 6 C s 151 0.035678 6 C s 43 0.025508 2 C s Vector 6 Occ=2.000000D+00 E=-1.025191D+01 MO Center= 1.4D-01, -9.6D-01, -1.9D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.565108 8 C s 205 0.452487 8 C s 213 0.055351 8 C s 209 0.034036 8 C s Vector 7 Occ=2.000000D+00 E=-1.022218D+01 MO Center= 2.1D-01, -3.0D+00, -1.5D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.565243 10 C s 263 0.453122 10 C s 271 0.077540 10 C s 267 0.027943 10 C s Vector 8 Occ=2.000000D+00 E=-1.019410D+01 MO Center= -5.1D-01, -2.4D-01, 9.1D-01, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.536290 11 C s 292 0.429513 11 C s 59 0.177735 3 C s 60 0.142310 3 C s 296 0.042154 11 C s Vector 9 Occ=2.000000D+00 E=-1.019313D+01 MO Center= -5.5D-01, 8.7D-01, 1.0D+00, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.533079 3 C s 60 0.426856 3 C s 291 -0.178228 11 C s 292 -0.142695 11 C s 72 -0.072392 3 C s 88 0.059157 4 C s 130 0.049259 5 C s 68 0.048314 3 C s 89 0.047378 4 C s 64 0.033810 3 C s Vector 10 Occ=2.000000D+00 E=-1.019061D+01 MO Center= 9.5D-02, 1.8D+00, 5.1D-02, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.537115 4 C s 89 0.430235 4 C s 117 0.165439 5 C s 118 0.132612 5 C s 59 -0.059061 3 C s 60 -0.047299 3 C s 93 0.040320 4 C s 97 0.034080 4 C s Vector 11 Occ=2.000000D+00 E=-1.018949D+01 MO Center= 6.4D-01, 1.3D+00, -8.5D-01, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.540376 5 C s 118 0.432844 5 C s 88 -0.165078 4 C s 89 -0.132128 4 C s 122 0.037841 5 C s 126 0.036643 5 C s 300 0.029834 11 C s Vector 12 Occ=2.000000D+00 E=-1.087424D+00 MO Center= 8.6D-01, -1.1D+00, -1.3D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.383911 7 O s 238 0.316388 9 O s 184 0.260972 7 O s 242 0.193544 9 O s 151 0.138886 6 C s 176 -0.130177 7 O s 209 0.119814 8 C s 234 -0.105712 9 O s 175 -0.084405 7 O s 233 -0.068491 9 O s Vector 13 Occ=2.000000D+00 E=-1.068147D+00 MO Center= 6.6D-01, -1.5D+00, -1.0D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.392411 9 O s 180 -0.332150 7 O s 242 0.285605 9 O s 184 -0.257637 7 O s 155 -0.163342 6 C s 213 0.163939 8 C s 234 -0.133164 9 O s 176 0.113752 7 O s 300 -0.109906 11 C s 126 0.101066 5 C s Vector 14 Occ=2.000000D+00 E=-1.066892D+00 MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.483019 1 O s 10 0.324035 1 O s 35 0.208304 2 C s 2 -0.165508 1 O s 8 -0.109688 1 O py 1 -0.107488 1 O s 37 0.100979 2 C py 31 -0.094333 2 C s 33 0.087358 2 C py 4 -0.072780 1 O py Vector 15 Occ=2.000000D+00 E=-8.747515D-01 MO Center= 7.8D-03, 4.4D-01, 1.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.231392 3 C s 296 0.221153 11 C s 93 0.210529 4 C s 122 0.187032 5 C s 209 0.171858 8 C s 151 0.166339 6 C s 60 -0.086994 3 C s 180 -0.086302 7 O s 292 -0.080025 11 C s 238 -0.079329 9 O s Vector 16 Occ=2.000000D+00 E=-7.778977D-01 MO Center= 1.3D-02, -3.0D-01, -5.6D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.272260 8 C s 93 -0.208150 4 C s 64 -0.204507 3 C s 267 -0.179656 10 C s 151 0.162314 6 C s 72 0.131172 3 C s 213 0.129902 8 C s 35 -0.100969 2 C s 240 0.100509 9 O py 205 -0.098716 8 C s Vector 17 Occ=2.000000D+00 E=-7.737804D-01 MO Center= 8.4D-02, 4.9D-01, -1.5D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.286907 5 C s 296 -0.234091 11 C s 151 0.191042 6 C s 64 -0.183680 3 C s 93 0.117050 4 C s 126 0.116816 5 C s 35 -0.112641 2 C s 118 -0.107508 5 C s 180 -0.098674 7 O s 292 0.086426 11 C s Vector 18 Occ=2.000000D+00 E=-7.062938D-01 MO Center= 2.5D-01, -1.5D+00, -8.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 0.328622 10 C s 93 -0.178250 4 C s 151 0.152987 6 C s 271 0.136561 10 C s 238 -0.133634 9 O s 242 -0.133706 9 O s 155 0.123746 6 C s 263 -0.117391 10 C s 211 0.115320 8 C py 240 -0.107619 9 O py Vector 19 Occ=2.000000D+00 E=-6.644590D-01 MO Center= -1.3D-01, 6.1D-02, 2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.242867 2 C s 296 -0.215196 11 C s 151 0.192244 6 C s 6 -0.137166 1 O s 10 -0.127310 1 O s 267 -0.119210 10 C s 183 0.113596 7 O pz 212 -0.110655 8 C pz 64 0.103870 3 C s 300 -0.084987 11 C s Vector 20 Occ=2.000000D+00 E=-6.394672D-01 MO Center= 9.6D-02, 6.8D-01, -2.4D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 -0.213814 5 C s 93 0.208710 4 C s 35 -0.164854 2 C s 153 -0.147567 6 C py 209 0.137919 8 C s 126 -0.126933 5 C s 149 -0.103921 6 C py 97 0.102765 4 C s 296 -0.095729 11 C s 341 -0.087110 14 H s Vector 21 Occ=2.000000D+00 E=-5.805525D-01 MO Center= -2.1D-01, -2.2D-01, 1.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.209373 2 C s 209 0.165775 8 C s 267 0.139760 10 C s 64 -0.138085 3 C s 6 -0.132407 1 O s 238 -0.132420 9 O s 10 -0.127865 1 O s 240 0.124288 9 O py 213 0.115823 8 C s 39 0.106008 2 C s Vector 22 Occ=2.000000D+00 E=-5.635470D-01 MO Center= 6.6D-01, -6.5D-02, -9.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 183 0.202983 7 O pz 187 0.147811 7 O pz 179 0.138950 7 O pz 154 -0.136878 6 C pz 181 -0.137406 7 O px 296 0.133917 11 C s 351 -0.116387 15 H s 350 -0.107276 15 H s 391 0.103758 19 H s 185 -0.100529 7 O px Vector 23 Occ=2.000000D+00 E=-5.337431D-01 MO Center= -2.4D-01, 2.0D-01, 3.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.139539 2 C pz 240 -0.119877 9 O py 321 0.113803 12 H s 66 -0.099327 3 C py 153 -0.098925 6 C py 34 0.097227 2 C pz 125 0.095589 5 C pz 270 0.095679 10 C pz 96 -0.092448 4 C pz 244 -0.091414 9 O py Vector 24 Occ=2.000000D+00 E=-5.094590D-01 MO Center= -1.3D-01, -4.1D-01, 1.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 240 0.168294 9 O py 298 0.132431 11 C py 244 0.128536 9 O py 6 0.116306 1 O s 236 0.115900 9 O py 10 0.111796 1 O s 8 0.110082 1 O py 66 -0.110562 3 C py 211 -0.110166 8 C py 300 -0.108778 11 C s Vector 25 Occ=2.000000D+00 E=-4.901799D-01 MO Center= -1.5D-01, 5.5D-01, 2.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.180632 3 C s 130 -0.154886 5 C s 95 -0.146764 4 C py 38 0.125130 2 C pz 67 -0.125017 3 C pz 91 -0.104044 4 C py 241 0.101783 9 O pz 331 -0.096271 13 H s 240 0.094361 9 O py 211 -0.093364 8 C py Vector 26 Occ=2.000000D+00 E=-4.793090D-01 MO Center= 2.9D-01, -2.1D+00, -8.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 239 0.191821 9 O px 268 0.178111 10 C px 243 0.168959 9 O px 235 0.131313 9 O px 241 0.124543 9 O pz 264 0.124998 10 C px 381 -0.110329 18 H s 371 0.108445 17 H s 210 0.104665 8 C px 245 0.103385 9 O pz Vector 27 Occ=2.000000D+00 E=-4.671216D-01 MO Center= -8.3D-01, 1.7D+00, 1.5D+00, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.241727 1 O py 37 -0.197608 2 C py 10 0.194388 1 O s 12 0.174799 1 O py 4 0.172647 1 O py 6 0.147493 1 O s 33 -0.141957 2 C py 9 0.113039 1 O pz 182 0.095106 7 O py 321 0.094907 12 H s Vector 28 Occ=2.000000D+00 E=-4.471973D-01 MO Center= 5.8D-03, -7.9D-01, -1.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 0.128299 10 C py 391 0.127585 19 H s 241 -0.116456 9 O pz 124 -0.113943 5 C py 361 -0.109119 16 H s 268 0.103450 10 C px 245 -0.101070 9 O pz 299 0.097017 11 C pz 390 0.094857 19 H s 128 -0.093863 5 C py Vector 29 Occ=2.000000D+00 E=-4.407662D-01 MO Center= 2.1D-01, 4.9D-01, -2.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.150763 5 C pz 341 -0.135892 14 H s 182 -0.115002 7 O py 299 0.108325 11 C pz 121 0.107371 5 C pz 340 -0.107650 14 H s 123 -0.104782 5 C px 298 -0.102237 11 C py 391 0.102255 19 H s 129 0.101638 5 C pz Vector 30 Occ=2.000000D+00 E=-4.318606D-01 MO Center= -3.8D-02, 1.6D-01, -2.4D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.137587 7 O px 7 0.136732 1 O px 185 0.122377 7 O px 268 -0.119379 10 C px 11 0.116538 1 O px 36 0.107107 2 C px 152 0.103380 6 C px 177 0.094287 7 O px 210 0.094132 8 C px 3 0.093303 1 O px Vector 31 Occ=2.000000D+00 E=-4.229003D-01 MO Center= -2.7D-01, 5.3D-02, 4.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.137432 1 O px 182 -0.133286 7 O py 269 0.123949 10 C py 36 0.120850 2 C px 11 0.119172 1 O px 186 -0.117409 7 O py 361 -0.108781 16 H s 9 0.103309 1 O pz 212 0.102193 8 C pz 66 0.097951 3 C py Vector 32 Occ=2.000000D+00 E=-4.161091D-01 MO Center= 9.2D-02, 2.4D-01, -1.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 -0.181641 7 O px 7 0.166585 1 O px 185 -0.164250 7 O px 11 0.143424 1 O px 183 -0.128656 7 O pz 177 -0.124299 7 O px 152 -0.123094 6 C px 36 0.118901 2 C px 187 -0.114407 7 O pz 3 0.113597 1 O px Vector 33 Occ=2.000000D+00 E=-3.901358D-01 MO Center= 5.1D-01, 2.0D-01, -7.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 182 0.227992 7 O py 186 0.190647 7 O py 178 0.158661 7 O py 96 -0.144684 4 C pz 125 0.145155 5 C pz 184 -0.122824 7 O s 100 -0.110409 4 C pz 121 0.103927 5 C pz 92 -0.101814 4 C pz 43 -0.096806 2 C s Vector 34 Occ=2.000000D+00 E=-3.822959D-01 MO Center= -5.3D-03, -1.9D-01, -1.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.166993 4 C py 66 -0.143454 3 C py 241 0.141626 9 O pz 298 0.131865 11 C py 245 0.126300 9 O pz 91 0.116586 4 C py 242 0.114121 9 O s 331 0.114609 13 H s 270 -0.109386 10 C pz 330 0.100670 13 H s Vector 35 Occ=2.000000D+00 E=-3.681547D-01 MO Center= 2.5D-01, -6.1D-01, -5.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.164223 7 O px 185 0.155585 7 O px 239 -0.126891 9 O px 210 -0.121633 8 C px 243 -0.117824 9 O px 177 0.112903 7 O px 381 -0.110011 18 H s 183 0.102163 7 O pz 7 0.089550 1 O px 187 0.089122 7 O pz Vector 36 Occ=2.000000D+00 E=-3.437662D-01 MO Center= 1.0D-01, -5.6D-01, -3.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 241 0.168302 9 O pz 245 0.160582 9 O pz 237 0.116301 9 O pz 240 -0.115177 9 O py 94 -0.113004 4 C px 270 -0.109240 10 C pz 181 0.103917 7 O px 244 -0.100256 9 O py 242 0.099684 9 O s 361 -0.099151 16 H s Vector 37 Occ=2.000000D+00 E=-3.263404D-01 MO Center= 2.0D-01, -1.2D+00, -4.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 239 0.249564 9 O px 243 0.241310 9 O px 235 0.172291 9 O px 216 0.143603 8 C pz 371 -0.135043 17 H s 72 -0.128085 3 C s 268 -0.122390 10 C px 241 -0.107885 9 O pz 94 -0.105381 4 C px 245 -0.103660 9 O pz Vector 38 Occ=2.000000D+00 E=-2.803594D-01 MO Center= -1.3D+00, 2.1D+00, 2.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.307794 1 O pz 13 0.298862 1 O pz 5 0.213878 1 O pz 7 -0.190785 1 O px 11 -0.185158 1 O px 43 0.144607 2 C s 321 -0.139939 12 H s 3 -0.132599 1 O px 322 -0.132461 12 H s 67 0.120072 3 C pz Vector 39 Occ=2.000000D+00 E=-2.629490D-01 MO Center= 1.1D-01, 4.8D-01, -4.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.192855 5 C px 297 -0.173893 11 C px 127 0.171713 5 C px 301 -0.153402 11 C px 119 0.126886 5 C px 65 -0.124600 3 C px 125 0.123456 5 C pz 293 -0.114537 11 C px 299 -0.114339 11 C pz 181 -0.105910 7 O px Vector 40 Occ=2.000000D+00 E=-2.350223D-01 MO Center= 2.1D-01, -3.2D-01, -2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 239 0.202511 9 O px 243 0.203271 9 O px 214 -0.170677 8 C px 210 -0.166519 8 C px 156 -0.140589 6 C px 152 -0.139127 6 C px 235 0.139606 9 O px 185 0.136619 7 O px 181 0.135083 7 O px 94 0.128954 4 C px Vector 41 Occ=0.000000D+00 E=-7.498104D-02 MO Center= -6.4D-01, 1.2D+00, 1.2D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.314484 2 C px 36 0.223322 2 C px 11 -0.209197 1 O px 42 0.192317 2 C pz 102 -0.192222 4 C px 156 0.192522 6 C px 7 -0.182540 1 O px 15 -0.167035 1 O px 73 0.162098 3 C px 98 -0.149765 4 C px Vector 42 Occ=0.000000D+00 E=-2.500188D-02 MO Center= 1.1D-01, 4.0D-01, -3.7D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 305 -0.517678 11 C px 219 0.495781 8 C py 275 0.462500 10 C s 131 -0.364223 5 C px 220 0.363125 8 C pz 218 0.347291 8 C px 102 0.332533 4 C px 133 -0.308354 5 C pz 127 -0.288301 5 C px 214 0.268424 8 C px Vector 43 Occ=0.000000D+00 E=-7.466016D-03 MO Center= 5.1D-01, -1.1D+00, -1.6D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.492487 10 C s 43 3.164823 2 C s 75 -2.401317 3 C pz 130 -2.130435 5 C s 133 -1.957791 5 C pz 72 1.774650 3 C s 343 -1.530945 14 H s 73 1.468293 3 C px 219 1.440838 8 C py 131 1.394600 5 C px Vector 44 Occ=0.000000D+00 E= 5.099695D-03 MO Center= -8.5D-01, 5.8D-01, 1.5D+00, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.803262 2 C s 323 -2.489329 12 H s 45 -1.611019 2 C py 393 -1.400982 19 H s 306 -1.382204 11 C py 333 -1.311798 13 H s 75 -1.183268 3 C pz 219 1.175823 8 C py 101 1.140761 4 C s 74 1.061123 3 C py Vector 45 Occ=0.000000D+00 E= 7.318608D-03 MO Center= 4.4D-01, 9.1D-02, -8.8D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 2.076304 13 H s 343 2.077645 14 H s 393 -1.997297 19 H s 275 1.851820 10 C s 103 -1.708548 4 C py 363 -1.464378 16 H s 133 1.399420 5 C pz 72 -1.301825 3 C s 306 -1.121685 11 C py 307 0.958041 11 C pz Vector 46 Occ=0.000000D+00 E= 1.978143D-02 MO Center= -1.6D-01, -1.4D-01, -1.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 2.122498 13 H s 393 -1.912176 19 H s 43 1.806092 2 C s 130 -1.755820 5 C s 103 -1.521777 4 C py 73 1.499599 3 C px 306 -1.492386 11 C py 275 -1.468299 10 C s 383 1.415501 18 H s 72 1.377489 3 C s Vector 47 Occ=0.000000D+00 E= 2.574471D-02 MO Center= -2.6D-01, -2.6D-01, 2.4D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.270881 2 C s 333 2.657242 13 H s 159 -2.144067 6 C s 363 2.094397 16 H s 323 -2.030196 12 H s 103 -1.692915 4 C py 275 -1.633334 10 C s 72 -1.605424 3 C s 75 -1.201485 3 C pz 101 0.886771 4 C s Vector 48 Occ=0.000000D+00 E= 2.603649D-02 MO Center= -2.1D-01, -1.1D+00, 1.8D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.641827 3 C s 130 -4.821014 5 C s 393 -3.385348 19 H s 275 -3.161922 10 C s 307 2.549491 11 C pz 43 -2.373384 2 C s 104 -2.318326 4 C pz 323 2.329564 12 H s 159 1.987782 6 C s 373 1.859329 17 H s Vector 49 Occ=0.000000D+00 E= 3.439990D-02 MO Center= -1.5D-02, -2.9D-01, -7.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.189153 3 C s 130 -5.147874 5 C s 43 -2.941128 2 C s 343 2.777822 14 H s 101 -2.527832 4 C s 363 2.514314 16 H s 103 2.274518 4 C py 383 -2.191583 18 H s 333 -1.804207 13 H s 104 -1.551660 4 C pz Vector 50 Occ=0.000000D+00 E= 3.845478D-02 MO Center= -2.5D-01, -1.1D+00, -1.1D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 2.867500 18 H s 72 -2.423949 3 C s 43 1.700201 2 C s 343 1.517973 14 H s 373 -1.463701 17 H s 159 -1.349700 6 C s 246 1.154713 9 O s 275 -1.147614 10 C s 162 -0.962371 6 C pz 333 -0.867118 13 H s Vector 51 Occ=0.000000D+00 E= 4.863132D-02 MO Center= 2.9D-01, -1.1D+00, 1.9D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 6.247359 3 C s 130 -4.033772 5 C s 363 3.068743 16 H s 373 -2.750224 17 H s 275 2.475875 10 C s 307 2.180180 11 C pz 393 -2.128942 19 H s 43 -2.087580 2 C s 277 2.072897 10 C py 305 -1.743875 11 C px Vector 52 Occ=0.000000D+00 E= 5.498148D-02 MO Center= -2.8D-01, 5.3D-01, 9.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 373 2.357338 17 H s 333 1.784580 13 H s 343 -1.723481 14 H s 73 1.502208 3 C px 363 -1.463367 16 H s 219 1.439363 8 C py 131 1.374679 5 C px 102 -1.321468 4 C px 393 1.313340 19 H s 132 1.259590 5 C py Vector 53 Occ=0.000000D+00 E= 6.059896D-02 MO Center= 1.7D-01, 4.6D-01, -8.2D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 5.867129 14 H s 72 4.689283 3 C s 393 -3.866583 19 H s 130 -3.844824 5 C s 333 -3.830713 13 H s 132 -3.646023 5 C py 103 2.887290 4 C py 275 -2.804129 10 C s 323 2.663404 12 H s 353 -2.593216 15 H s Vector 54 Occ=0.000000D+00 E= 6.819649D-02 MO Center= -2.5D-01, -2.3D-01, 6.7D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 14.542200 3 C s 43 -10.200152 2 C s 130 -8.922601 5 C s 159 7.105564 6 C s 101 -6.579568 4 C s 74 3.640320 3 C py 46 2.583564 2 C pz 161 2.096564 6 C py 104 -2.045179 4 C pz 307 2.016565 11 C pz Vector 55 Occ=0.000000D+00 E= 7.470179D-02 MO Center= 6.0D-02, -1.1D-01, -7.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 2.179247 3 C pz 130 2.083389 5 C s 73 -1.951420 3 C px 363 1.932973 16 H s 373 -1.789516 17 H s 43 -1.775947 2 C s 276 1.680482 10 C px 72 -1.609877 3 C s 305 1.605165 11 C px 161 1.409636 6 C py Vector 56 Occ=0.000000D+00 E= 8.356723D-02 MO Center= -4.5D-01, 1.1D+00, 9.5D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 5.990752 13 H s 343 -4.713874 14 H s 306 -4.385836 11 C py 103 -4.321504 4 C py 219 3.783612 8 C py 393 -3.784337 19 H s 74 3.109981 3 C py 132 3.106330 5 C py 323 3.009547 12 H s 101 -2.935391 4 C s Vector 57 Occ=0.000000D+00 E= 9.154835D-02 MO Center= 1.6D-01, -5.0D-01, 4.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 7.115975 8 C py 43 5.072033 2 C s 275 4.125550 10 C s 306 -3.874823 11 C py 130 -3.436290 5 C s 373 3.408933 17 H s 74 2.840712 3 C py 393 -2.485316 19 H s 383 -2.072991 18 H s 159 -1.845941 6 C s Vector 58 Occ=0.000000D+00 E= 1.018375D-01 MO Center= 3.2D-01, -4.8D-01, -9.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 3.227959 3 C pz 383 2.614632 18 H s 160 -2.517393 6 C px 276 2.395670 10 C px 188 2.373819 7 O s 72 -2.327811 3 C s 133 2.225476 5 C pz 73 -2.137003 3 C px 353 2.070042 15 H s 161 1.985274 6 C py Vector 59 Occ=0.000000D+00 E= 1.052307D-01 MO Center= 1.2D+00, 3.3D-01, -1.6D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 30.942452 2 C s 159 -19.919560 6 C s 75 -15.385995 3 C pz 101 12.813706 4 C s 72 -11.685160 3 C s 133 -10.364914 5 C pz 73 9.125568 3 C px 161 -6.630954 6 C py 131 6.595306 5 C px 46 -6.187413 2 C pz Vector 60 Occ=0.000000D+00 E= 1.073641D-01 MO Center= -1.6D-01, -5.1D-01, -7.0D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.565774 2 C s 159 -11.874292 6 C s 75 -8.114890 3 C pz 275 -6.353968 10 C s 101 5.965030 4 C s 393 -5.397081 19 H s 133 -5.158343 5 C pz 73 5.096069 3 C px 72 -4.772835 3 C s 46 -4.309431 2 C pz Vector 61 Occ=0.000000D+00 E= 1.153151D-01 MO Center= -8.8D-01, 3.0D-01, 1.7D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 27.754302 3 C s 130 -12.629559 5 C s 159 12.568163 6 C s 43 -10.560081 2 C s 74 9.493514 3 C py 101 -6.704814 4 C s 46 6.541713 2 C pz 343 -5.948982 14 H s 323 -5.870544 12 H s 307 5.668617 11 C pz Vector 62 Occ=0.000000D+00 E= 1.176453D-01 MO Center= 1.7D-01, -1.1D+00, -1.2D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.413665 2 C s 275 9.709181 10 C s 159 -5.385293 6 C s 130 -4.958899 5 C s 383 -3.903591 18 H s 306 -3.461941 11 C py 343 3.225847 14 H s 104 -3.155566 4 C pz 132 -3.101354 5 C py 75 -3.023416 3 C pz Vector 63 Occ=0.000000D+00 E= 1.207637D-01 MO Center= -6.9D-02, 1.1D+00, 3.4D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.928946 3 C s 43 -6.778074 2 C s 159 6.202371 6 C s 130 -6.065045 5 C s 103 5.803945 4 C py 333 -5.165088 13 H s 307 -4.804695 11 C pz 393 4.620519 19 H s 101 -4.324154 4 C s 74 3.781663 3 C py Vector 64 Occ=0.000000D+00 E= 1.267646D-01 MO Center= -2.7D-01, -1.2D+00, -7.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 22.179157 3 C s 43 -15.733703 2 C s 159 10.723408 6 C s 130 -9.629868 5 C s 219 -9.492836 8 C py 275 -8.551266 10 C s 101 -6.492106 4 C s 162 5.505183 6 C pz 161 4.787924 6 C py 217 3.620438 8 C s Vector 65 Occ=0.000000D+00 E= 1.320727D-01 MO Center= 8.3D-02, 2.1D-01, -3.0D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.237788 2 C s 159 -7.996724 6 C s 275 -7.960201 10 C s 72 -7.829075 3 C s 101 5.123889 4 C s 75 -4.704101 3 C pz 373 4.459728 17 H s 133 -3.704013 5 C pz 73 3.498197 3 C px 46 -3.368591 2 C pz Vector 66 Occ=0.000000D+00 E= 1.341094D-01 MO Center= -1.0D-01, -1.3D+00, -3.5D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.962740 2 C s 275 -9.178284 10 C s 130 -8.677483 5 C s 159 -7.061167 6 C s 75 -6.685282 3 C pz 104 -5.240428 4 C pz 323 -5.061861 12 H s 72 4.647574 3 C s 73 4.242145 3 C px 133 -4.152584 5 C pz Vector 67 Occ=0.000000D+00 E= 1.392396D-01 MO Center= 6.7D-02, -7.3D-01, 1.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 4.169426 10 C s 363 4.095986 16 H s 277 3.690110 10 C py 43 -3.503273 2 C s 373 -3.144898 17 H s 220 2.918663 8 C pz 307 -2.897676 11 C pz 75 2.810896 3 C pz 306 2.708245 11 C py 218 2.374179 8 C px Vector 68 Occ=0.000000D+00 E= 1.422833D-01 MO Center= -3.8D-01, -5.0D-01, -1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.711511 2 C s 159 -6.161681 6 C s 72 -5.218413 3 C s 363 4.523377 16 H s 46 -4.231849 2 C pz 323 3.888764 12 H s 74 -3.862017 3 C py 75 -3.721960 3 C pz 277 3.706335 10 C py 307 3.356027 11 C pz Vector 69 Occ=0.000000D+00 E= 1.462651D-01 MO Center= -7.3D-01, -1.1D-01, 7.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 10.901908 5 C s 104 8.924867 4 C pz 393 8.398423 19 H s 43 -7.490856 2 C s 73 -7.080898 3 C px 72 -6.817824 3 C s 323 -6.721982 12 H s 305 6.270305 11 C px 132 6.089979 5 C py 46 5.438311 2 C pz Vector 70 Occ=0.000000D+00 E= 1.489698D-01 MO Center= -2.2D-01, 1.7D+00, 2.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 19.890023 3 C s 130 -11.647090 5 C s 101 -9.432163 4 C s 43 -8.984436 2 C s 103 -8.378515 4 C py 159 8.349693 6 C s 333 8.186255 13 H s 104 -7.151985 4 C pz 343 -5.724574 14 H s 74 5.416947 3 C py Vector 71 Occ=0.000000D+00 E= 1.532111D-01 MO Center= 6.8D-01, 6.1D-01, -9.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.036875 2 C s 130 -10.613081 5 C s 75 -8.728988 3 C pz 102 8.402962 4 C px 132 -8.003730 5 C py 159 -7.349371 6 C s 104 -7.275888 4 C pz 275 -6.585044 10 C s 333 -5.024964 13 H s 343 5.013264 14 H s Vector 72 Occ=0.000000D+00 E= 1.602101D-01 MO Center= 9.8D-02, -5.2D-01, 2.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 17.747271 3 C s 43 -9.654669 2 C s 159 9.258827 6 C s 130 -9.133929 5 C s 101 -7.383265 4 C s 393 5.169478 19 H s 75 4.902874 3 C pz 74 4.538640 3 C py 104 -3.705133 4 C pz 323 -3.646613 12 H s Vector 73 Occ=0.000000D+00 E= 1.651942D-01 MO Center= 2.8D-01, 4.9D-01, -3.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.305616 2 C s 159 -10.016790 6 C s 72 -8.289536 3 C s 75 -8.100324 3 C pz 101 7.124727 4 C s 133 -6.860143 5 C pz 343 -6.704402 14 H s 220 -5.070876 8 C pz 162 4.999150 6 C pz 307 3.874070 11 C pz Vector 74 Occ=0.000000D+00 E= 1.682834D-01 MO Center= -2.7D-01, -1.5D+00, -1.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 27.291753 3 C s 130 -22.748915 5 C s 104 -10.373890 4 C pz 74 8.651368 3 C py 393 -7.438219 19 H s 101 -7.158831 4 C s 75 -6.434823 3 C pz 102 6.444297 4 C px 133 -6.057958 5 C pz 162 5.656293 6 C pz Vector 75 Occ=0.000000D+00 E= 1.742595D-01 MO Center= 5.5D-01, -8.2D-01, -4.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.040169 3 C s 43 -8.642848 2 C s 130 -8.534425 5 C s 159 5.469275 6 C s 103 5.163261 4 C py 343 4.871917 14 H s 307 4.406570 11 C pz 333 -3.968120 13 H s 132 -3.694830 5 C py 161 3.291485 6 C py Vector 76 Occ=0.000000D+00 E= 1.807600D-01 MO Center= -5.5D-01, -1.7D-03, -1.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.309161 2 C s 130 -11.216711 5 C s 75 -9.580379 3 C pz 159 -9.529349 6 C s 104 -7.757739 4 C pz 133 -7.504075 5 C pz 102 6.503024 4 C px 220 -5.506460 8 C pz 72 5.405089 3 C s 333 4.739045 13 H s Vector 77 Occ=0.000000D+00 E= 1.875933D-01 MO Center= 5.7D-01, -4.2D-01, -1.0D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 25.984102 5 C s 72 -20.196298 3 C s 104 17.352443 4 C pz 43 -16.262245 2 C s 75 12.101358 3 C pz 132 11.410977 5 C py 73 -8.677354 3 C px 102 -8.568099 4 C px 159 8.122381 6 C s 103 -7.724586 4 C py Vector 78 Occ=0.000000D+00 E= 1.956662D-01 MO Center= -4.0D-01, 1.6D-01, 9.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 38.143256 3 C s 43 -27.810863 2 C s 130 -20.248554 5 C s 159 19.235626 6 C s 101 -14.317049 4 C s 74 8.952743 3 C py 46 7.658672 2 C pz 161 5.729852 6 C py 307 4.908403 11 C pz 306 4.737703 11 C py Vector 79 Occ=0.000000D+00 E= 2.005980D-01 MO Center= 1.6D-02, -3.9D-01, -1.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 17.627064 5 C s 72 -14.944253 3 C s 75 10.113357 3 C pz 73 -9.417896 3 C px 43 -9.171551 2 C s 104 7.965878 4 C pz 131 -7.808643 5 C px 133 6.662138 5 C pz 74 -6.344102 3 C py 218 -5.583610 8 C px Vector 80 Occ=0.000000D+00 E= 2.049541D-01 MO Center= 3.9D-01, -1.4D-01, -4.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 14.761948 3 C s 130 -10.148198 5 C s 219 -6.833557 8 C py 104 -6.583939 4 C pz 161 5.848865 6 C py 306 5.376002 11 C py 132 -4.778669 5 C py 101 -4.340092 4 C s 43 -4.179864 2 C s 159 3.894396 6 C s Vector 81 Occ=0.000000D+00 E= 2.136358D-01 MO Center= 6.6D-01, -6.4D-01, -8.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 32.002689 3 C s 130 -31.192715 5 C s 219 15.767119 8 C py 133 -13.984602 5 C pz 74 13.563738 3 C py 275 11.583293 10 C s 101 -11.159341 4 C s 104 -11.132577 4 C pz 162 10.956993 6 C pz 75 -10.713580 3 C pz Vector 82 Occ=0.000000D+00 E= 2.271533D-01 MO Center= -2.6D-01, -2.1D-01, -2.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 22.033977 2 C s 159 -16.149782 6 C s 130 -12.955347 5 C s 104 -12.695487 4 C pz 132 -12.712080 5 C py 219 -9.096789 8 C py 102 8.340243 4 C px 46 -7.589218 2 C pz 75 -6.860464 3 C pz 162 5.496195 6 C pz Vector 83 Occ=0.000000D+00 E= 2.345671D-01 MO Center= 6.3D-02, -5.3D-01, -2.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 17.444631 3 C s 130 -13.615069 5 C s 219 -10.175205 8 C py 275 -9.414957 10 C s 75 -7.718433 3 C pz 73 7.223472 3 C px 104 -7.228106 4 C pz 220 -6.657286 8 C pz 133 -5.741910 5 C pz 307 4.920504 11 C pz Vector 84 Occ=0.000000D+00 E= 2.418934D-01 MO Center= -5.1D-01, 7.6D-01, 5.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 41.472762 3 C s 130 -41.000015 5 C s 104 -20.369406 4 C pz 102 16.313263 4 C px 75 -12.278039 3 C pz 101 -10.910883 4 C s 74 10.011249 3 C py 132 -8.664268 5 C py 133 -7.925864 5 C pz 275 7.731805 10 C s Vector 85 Occ=0.000000D+00 E= 2.475066D-01 MO Center= -2.7D-01, 1.3D+00, 1.2D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 51.204686 3 C s 130 -44.254186 5 C s 104 -22.546268 4 C pz 101 -12.608770 4 C s 102 11.726100 4 C px 74 11.012363 3 C py 75 -9.840433 3 C pz 73 9.345590 3 C px 132 -8.140296 5 C py 133 -7.920989 5 C pz Vector 86 Occ=0.000000D+00 E= 2.510074D-01 MO Center= 4.7D-02, 3.1D-01, -2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 8.655689 4 C py 75 -6.351011 3 C pz 133 -5.881017 5 C pz 333 -5.254838 13 H s 101 5.171173 4 C s 159 -4.883625 6 C s 43 4.716927 2 C s 162 4.117892 6 C pz 132 -3.829598 5 C py 161 3.784502 6 C py Vector 87 Occ=0.000000D+00 E= 2.557303D-01 MO Center= 2.2D-01, 8.0D-01, 3.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 17.840512 3 C s 130 -17.243328 5 C s 75 -14.568885 3 C pz 219 -12.605213 8 C py 43 10.686868 2 C s 73 10.686512 3 C px 133 -9.705310 5 C pz 159 -8.171889 6 C s 275 -7.783615 10 C s 104 -7.443015 4 C pz Vector 88 Occ=0.000000D+00 E= 2.592362D-01 MO Center= 1.8D-01, 5.6D-01, -1.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.444911 2 C s 159 -12.403148 6 C s 72 -10.285334 3 C s 132 -8.278104 5 C py 101 7.829614 4 C s 74 -7.416921 3 C py 306 6.965187 11 C py 75 -6.767251 3 C pz 219 -6.584213 8 C py 103 5.369563 4 C py Vector 89 Occ=0.000000D+00 E= 2.631226D-01 MO Center= -8.2D-02, 6.1D-01, 1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 77.067210 2 C s 159 -55.959401 6 C s 72 -55.275026 3 C s 101 34.504874 4 C s 75 -29.480369 3 C pz 74 -19.523873 3 C py 73 18.217022 3 C px 161 -17.677962 6 C py 132 -16.765134 5 C py 46 -13.632797 2 C pz Vector 90 Occ=0.000000D+00 E= 2.696786D-01 MO Center= -2.5D-01, -1.6D-01, 1.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 27.165726 2 C s 130 -25.134290 5 C s 75 -18.439903 3 C pz 159 -16.079893 6 C s 104 -15.072626 4 C pz 72 13.047179 3 C s 73 12.059797 3 C px 132 -11.873955 5 C py 275 11.521279 10 C s 133 -10.132030 5 C pz Vector 91 Occ=0.000000D+00 E= 2.762984D-01 MO Center= -5.9D-01, 1.7D+00, 8.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 18.413780 2 C s 159 -9.723137 6 C s 101 7.662283 4 C s 45 -7.057566 2 C py 72 -6.617237 3 C s 132 -6.564598 5 C py 75 -6.270277 3 C pz 103 5.903243 4 C py 39 4.407017 2 C s 333 -4.269336 13 H s Vector 92 Occ=0.000000D+00 E= 2.844661D-01 MO Center= 4.0D-01, -7.6D-02, -6.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 42.289704 2 C s 159 -30.615532 6 C s 75 -21.520784 3 C pz 72 -17.417853 3 C s 101 15.362415 4 C s 73 13.335438 3 C px 133 -13.345313 5 C pz 74 -9.595005 3 C py 46 -9.180690 2 C pz 161 -8.689415 6 C py Vector 93 Occ=0.000000D+00 E= 2.887051D-01 MO Center= 6.9D-02, -1.1D+00, -4.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.073057 10 C s 72 -11.254678 3 C s 130 8.623850 5 C s 271 6.346167 10 C s 307 5.633307 11 C pz 103 -4.924724 4 C py 104 4.837279 4 C pz 74 -4.689456 3 C py 382 -4.552602 18 H s 277 4.294650 10 C py Vector 94 Occ=0.000000D+00 E= 2.937642D-01 MO Center= 7.8D-01, -5.9D-01, -4.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 28.433237 2 C s 75 -24.802782 3 C pz 130 -24.426515 5 C s 72 17.984129 3 C s 159 -17.955250 6 C s 275 -16.304836 10 C s 104 -16.197833 4 C pz 219 -15.945485 8 C py 133 -14.661417 5 C pz 220 -14.330019 8 C pz Vector 95 Occ=0.000000D+00 E= 3.031844D-01 MO Center= -4.5D-01, 9.1D-01, 7.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 22.304398 5 C s 43 -18.276139 2 C s 132 17.251829 5 C py 104 14.948682 4 C pz 75 14.091345 3 C pz 159 11.616852 6 C s 72 -9.958505 3 C s 102 -9.373932 4 C px 393 9.338528 19 H s 73 -8.793355 3 C px Vector 96 Occ=0.000000D+00 E= 3.113030D-01 MO Center= 2.0D-01, -1.6D+00, -8.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 21.006197 3 C s 130 -19.362680 5 C s 104 -9.371181 4 C pz 275 6.968369 10 C s 75 -6.867060 3 C pz 102 5.587036 4 C px 133 -5.367477 5 C pz 74 5.232981 3 C py 131 5.002728 5 C px 160 -4.833732 6 C px Vector 97 Occ=0.000000D+00 E= 3.177362D-01 MO Center= 5.4D-02, -9.2D-01, 2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 55.668588 3 C s 130 -38.072472 5 C s 101 -17.791416 4 C s 104 -17.862880 4 C pz 43 -17.055163 2 C s 159 17.098587 6 C s 74 15.192329 3 C py 102 11.214194 4 C px 161 9.642562 6 C py 219 -7.850520 8 C py Vector 98 Occ=0.000000D+00 E= 3.263898D-01 MO Center= -3.5D-01, 2.1D-01, 5.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -44.034389 5 C s 72 41.562252 3 C s 43 24.963941 2 C s 104 -22.719738 4 C pz 75 -19.097174 3 C pz 133 -14.582345 5 C pz 102 14.479325 4 C px 74 13.139241 3 C py 73 11.678052 3 C px 159 -8.804210 6 C s Vector 99 Occ=0.000000D+00 E= 3.369361D-01 MO Center= 4.6D-01, -5.5D-01, 1.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 8.019304 9 O s 271 -6.549653 10 C s 103 -4.963150 4 C py 101 -4.773031 4 C s 275 -4.378092 10 C s 333 4.025833 13 H s 218 -3.943303 8 C px 249 -3.778784 9 O pz 130 -3.741125 5 C s 43 -3.540049 2 C s Vector 100 Occ=0.000000D+00 E= 3.456020D-01 MO Center= 1.3D-01, 1.1D+00, 9.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 14.858390 5 C py 130 13.560974 5 C s 104 12.910966 4 C pz 43 -12.549248 2 C s 219 11.585759 8 C py 159 9.820657 6 C s 343 -8.813725 14 H s 102 -8.020390 4 C px 74 7.639057 3 C py 75 7.546866 3 C pz Vector 101 Occ=0.000000D+00 E= 3.536721D-01 MO Center= 3.2D-01, -1.3D-01, -9.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 42.033584 3 C s 43 -24.026396 2 C s 159 23.861084 6 C s 130 -22.468707 5 C s 101 -15.161163 4 C s 74 13.437629 3 C py 188 -9.421505 7 O s 161 8.780597 6 C py 103 8.147902 4 C py 46 7.429635 2 C pz Vector 102 Occ=0.000000D+00 E= 3.594526D-01 MO Center= -1.6D-01, -5.3D-01, 4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 14.832093 11 C py 103 13.135313 4 C py 43 -12.566274 2 C s 130 12.472050 5 C s 72 -12.148091 3 C s 393 10.231243 19 H s 75 10.026809 3 C pz 74 -9.532635 3 C py 333 -8.380938 13 H s 133 7.663353 5 C pz Vector 103 Occ=0.000000D+00 E= 3.616788D-01 MO Center= 3.5D-01, -5.0D-01, -3.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.026444 2 C s 72 -20.609865 3 C s 159 -19.410620 6 C s 74 -12.558857 3 C py 101 11.909105 4 C s 75 -10.414531 3 C pz 161 -7.755096 6 C py 275 -6.985126 10 C s 73 6.155866 3 C px 39 -5.040284 2 C s Vector 104 Occ=0.000000D+00 E= 3.702310D-01 MO Center= 1.1D-01, 1.1D-01, -1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 22.744953 2 C s 130 -13.345950 5 C s 159 -12.301053 6 C s 104 -9.778270 4 C pz 162 -8.815912 6 C pz 132 -8.572758 5 C py 75 -8.372854 3 C pz 307 -6.947202 11 C pz 102 6.176531 4 C px 160 5.643347 6 C px Vector 105 Occ=0.000000D+00 E= 3.805391D-01 MO Center= 3.6D-01, 9.8D-02, -5.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -13.285078 5 C s 72 12.326679 3 C s 188 8.831923 7 O s 103 7.121479 4 C py 352 -7.031656 15 H s 132 -6.814450 5 C py 43 6.436870 2 C s 162 6.279717 6 C pz 104 -5.347106 4 C pz 14 -5.037027 1 O s Vector 106 Occ=0.000000D+00 E= 3.850920D-01 MO Center= -1.6D-02, -1.8D-02, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 19.919554 3 C s 130 -12.372081 5 C s 159 8.202480 6 C s 43 -6.891815 2 C s 74 5.738888 3 C py 103 5.613476 4 C py 101 -5.417097 4 C s 104 -4.477821 4 C pz 68 4.023975 3 C s 133 -3.729284 5 C pz Vector 107 Occ=0.000000D+00 E= 3.960007D-01 MO Center= 3.7D-01, -3.2D-01, -4.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 31.107288 3 C s 43 -26.447633 2 C s 159 25.006576 6 C s 101 -16.790198 4 C s 74 12.721712 3 C py 130 -11.474703 5 C s 75 10.135255 3 C pz 275 10.077104 10 C s 219 9.278101 8 C py 132 6.442081 5 C py Vector 108 Occ=0.000000D+00 E= 4.295389D-01 MO Center= -3.0D-01, -1.9D-01, 2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 17.626875 5 C s 75 14.433365 3 C pz 72 -13.958848 3 C s 43 -12.162263 2 C s 159 9.787728 6 C s 104 9.253138 4 C pz 73 -8.750052 3 C px 133 8.109703 5 C pz 300 7.456121 11 C s 102 -5.991657 4 C px Vector 109 Occ=0.000000D+00 E= 4.386418D-01 MO Center= -1.0D-01, -6.5D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.836681 2 C s 159 -9.025783 6 C s 75 -8.730701 3 C pz 130 -7.182094 5 C s 39 -5.761349 2 C s 73 5.554852 3 C px 188 4.703346 7 O s 97 -4.540220 4 C s 133 -4.545332 5 C pz 104 -4.485548 4 C pz Vector 110 Occ=0.000000D+00 E= 4.496042D-01 MO Center= 2.4D-01, -7.4D-01, -6.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 30.164399 2 C s 159 -25.283145 6 C s 75 -20.245100 3 C pz 101 12.937301 4 C s 73 12.048945 3 C px 132 -9.368985 5 C py 130 -8.794880 5 C s 188 8.780076 7 O s 74 -8.409976 3 C py 72 -8.306534 3 C s Vector 111 Occ=0.000000D+00 E= 4.609809D-01 MO Center= -1.0D-01, 1.3D+00, 2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 19.886912 3 C s 130 -15.054878 5 C s 43 -8.758574 2 C s 101 -8.685565 4 C s 159 7.512219 6 C s 74 5.258354 3 C py 14 4.503951 1 O s 275 4.348072 10 C s 300 -4.201125 11 C s 104 -3.856259 4 C pz Vector 112 Occ=0.000000D+00 E= 4.713936D-01 MO Center= 1.4D-02, -4.4D-02, -1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 6.403884 11 C s 155 -4.953319 6 C s 162 4.958384 6 C pz 72 4.892449 3 C s 130 -4.263582 5 C s 97 -4.060531 4 C s 188 3.923396 7 O s 74 3.703929 3 C py 213 -3.537831 8 C s 126 2.652690 5 C s Vector 113 Occ=0.000000D+00 E= 4.791632D-01 MO Center= -3.7D-01, 5.5D-01, 4.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 24.906342 3 C s 43 -20.598326 2 C s 159 16.663373 6 C s 39 -7.768737 2 C s 219 -7.777622 8 C py 101 -7.662856 4 C s 130 -7.516060 5 C s 213 6.851076 8 C s 188 -6.709849 7 O s 75 4.825232 3 C pz Vector 114 Occ=0.000000D+00 E= 4.906812D-01 MO Center= -2.3D-02, 3.0D-01, -3.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.990895 2 C s 300 4.968089 11 C s 72 -4.659267 3 C s 159 -3.958748 6 C s 271 -3.851862 10 C s 219 -3.320225 8 C py 101 3.281501 4 C s 213 -2.979556 8 C s 126 2.849508 5 C s 220 -2.753842 8 C pz Vector 115 Occ=0.000000D+00 E= 5.036320D-01 MO Center= -1.7D-01, 1.1D+00, 2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 21.029273 3 C s 130 -18.137738 5 C s 97 -12.429594 4 C s 75 -9.773382 3 C pz 126 9.621133 5 C s 104 -6.677293 4 C pz 73 6.307101 3 C px 132 -5.627009 5 C py 103 4.988086 4 C py 307 4.690336 11 C pz Vector 116 Occ=0.000000D+00 E= 5.126824D-01 MO Center= -6.2D-01, 2.3D-01, 6.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -31.384573 3 C s 43 30.105090 2 C s 159 -22.542112 6 C s 101 16.689050 4 C s 130 11.026855 5 C s 75 -9.408367 3 C pz 74 -8.964721 3 C py 300 -8.668728 11 C s 39 8.335655 2 C s 161 -6.908929 6 C py Vector 117 Occ=0.000000D+00 E= 5.149790D-01 MO Center= -6.2D-01, 4.7D-01, 1.2D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.091581 3 C s 43 -11.820396 2 C s 159 9.509393 6 C s 101 -7.424869 4 C s 74 5.086303 3 C py 75 5.002928 3 C pz 300 4.964518 11 C s 130 -4.526308 5 C s 68 -3.578730 3 C s 132 3.486635 5 C py Vector 118 Occ=0.000000D+00 E= 5.219013D-01 MO Center= 3.0D-01, 9.7D-03, -8.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.281005 2 C s 75 -5.448585 3 C pz 130 -4.437082 5 C s 159 -3.845468 6 C s 161 -3.324399 6 C py 133 -3.148795 5 C pz 213 2.982521 8 C s 352 -2.845237 15 H s 275 -2.759261 10 C s 271 2.686374 10 C s Vector 119 Occ=0.000000D+00 E= 5.291443D-01 MO Center= 1.5D-01, 3.7D-01, -3.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.405103 2 C s 159 -11.830726 6 C s 72 -10.138663 3 C s 75 -7.109876 3 C pz 101 6.673880 4 C s 300 -5.848077 11 C s 213 5.178276 8 C s 219 5.150310 8 C py 73 4.882267 3 C px 161 -4.072942 6 C py Vector 120 Occ=0.000000D+00 E= 5.394994D-01 MO Center= 4.2D-02, -1.6D+00, -7.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 33.289601 3 C s 43 -22.872878 2 C s 130 -16.376666 5 C s 159 15.622338 6 C s 101 -12.868846 4 C s 219 -9.347771 8 C py 161 9.259358 6 C py 306 6.837700 11 C py 39 -6.710800 2 C s 74 6.243053 3 C py Vector 121 Occ=0.000000D+00 E= 5.455919D-01 MO Center= -1.0D-01, 3.4D-03, 6.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 12.938054 5 C s 72 -9.467244 3 C s 104 7.375142 4 C pz 43 -7.141701 2 C s 70 5.828611 3 C py 132 5.763904 5 C py 126 -5.692072 5 C s 271 -5.662114 10 C s 102 -4.870566 4 C px 302 4.297471 11 C py Vector 122 Occ=0.000000D+00 E= 5.528198D-01 MO Center= -3.1D-01, -1.4D+00, -6.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -7.819073 10 C s 43 7.244354 2 C s 72 -6.702835 3 C s 159 -5.567539 6 C s 213 5.257382 8 C s 275 4.145872 10 C s 39 3.873874 2 C s 220 3.247509 8 C pz 300 -2.950496 11 C s 162 -2.814194 6 C pz Vector 123 Occ=0.000000D+00 E= 5.600794D-01 MO Center= -2.0D-02, -4.5D-01, -6.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 18.175067 3 C s 130 -12.723956 5 C s 155 -8.827816 6 C s 271 -8.724455 10 C s 43 -6.429807 2 C s 159 5.531787 6 C s 101 -4.850020 4 C s 275 -4.853515 10 C s 104 -4.338377 4 C pz 74 4.043703 3 C py Vector 124 Occ=0.000000D+00 E= 5.647683D-01 MO Center= 1.2D-01, -1.0D+00, -2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.166467 2 C s 159 -8.004651 6 C s 75 -7.682867 3 C pz 130 -7.468071 5 C s 213 6.881220 8 C s 132 -6.662340 5 C py 104 -6.615917 4 C pz 39 -6.567653 2 C s 219 -5.906482 8 C py 126 -5.700450 5 C s Vector 125 Occ=0.000000D+00 E= 5.719535D-01 MO Center= 4.9D-01, -3.9D-01, -3.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 8.786960 6 C s 271 6.663918 10 C s 213 -5.805736 8 C s 72 -5.650983 3 C s 130 4.706178 5 C s 188 -4.232328 7 O s 39 3.479873 2 C s 97 -3.263960 4 C s 372 -3.034559 17 H s 352 2.869487 15 H s Vector 126 Occ=0.000000D+00 E= 5.786173D-01 MO Center= 3.1D-01, 1.7D-01, -3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.632228 3 C s 43 -10.077256 2 C s 159 7.774685 6 C s 130 -7.587589 5 C s 101 -6.836245 4 C s 74 5.919237 3 C py 213 -4.722297 8 C s 161 4.682295 6 C py 219 4.338210 8 C py 162 3.435863 6 C pz Vector 127 Occ=0.000000D+00 E= 5.830622D-01 MO Center= 2.5D-01, -1.2D+00, -7.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.865997 2 C s 75 -10.290326 3 C pz 130 -8.557095 5 C s 159 -8.249307 6 C s 73 5.842222 3 C px 132 -5.836240 5 C py 219 -5.348894 8 C py 104 -5.177168 4 C pz 72 4.824747 3 C s 101 4.728671 4 C s Vector 128 Occ=0.000000D+00 E= 5.913595D-01 MO Center= 4.8D-02, -6.5D-02, -1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.019847 3 C s 130 -8.943020 5 C s 213 -6.517639 8 C s 133 -6.055936 5 C pz 155 -5.887483 6 C s 68 5.737957 3 C s 97 -5.338747 4 C s 75 -5.250247 3 C pz 162 5.168600 6 C pz 126 5.118534 5 C s Vector 129 Occ=0.000000D+00 E= 5.985409D-01 MO Center= 4.5D-02, -8.4D-01, -6.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 12.008608 8 C s 271 9.910962 10 C s 39 7.902212 2 C s 246 -7.576045 9 O s 155 -6.363778 6 C s 43 -5.108396 2 C s 275 5.089403 10 C s 72 5.046958 3 C s 68 -4.923693 3 C s 126 -4.059420 5 C s Vector 130 Occ=0.000000D+00 E= 6.074749D-01 MO Center= -2.5D-01, -1.2D-01, -1.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 19.111140 3 C s 130 -14.110692 5 C s 39 8.668874 2 C s 74 7.930493 3 C py 271 -6.227821 10 C s 101 -5.325078 4 C s 104 -5.310414 4 C pz 159 5.120899 6 C s 306 -4.744746 11 C py 162 3.600713 6 C pz Vector 131 Occ=0.000000D+00 E= 6.131340D-01 MO Center= 9.8D-02, -4.0D-01, 1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.989339 2 C s 75 -10.524528 3 C pz 39 9.320122 2 C s 159 -9.011227 6 C s 101 6.795574 4 C s 73 6.095433 3 C px 275 -5.855091 10 C s 352 -5.644542 15 H s 271 -5.091079 10 C s 161 -5.058676 6 C py Vector 132 Occ=0.000000D+00 E= 6.222976D-01 MO Center= -6.1D-02, -3.5D-01, -3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 26.994657 3 C s 130 -19.373040 5 C s 275 -10.661772 10 C s 74 7.525930 3 C py 104 -7.532340 4 C pz 39 6.531012 2 C s 68 -6.531478 3 C s 97 6.410613 4 C s 102 6.071648 4 C px 133 -5.949951 5 C pz Vector 133 Occ=0.000000D+00 E= 6.303845D-01 MO Center= 1.5D-01, 6.5D-03, 2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 30.927509 3 C s 130 -23.865136 5 C s 68 -10.840288 3 C s 271 10.365296 10 C s 104 -10.276933 4 C pz 97 9.467002 4 C s 133 -8.838856 5 C pz 75 -8.196382 3 C pz 73 6.928583 3 C px 39 5.995600 2 C s Vector 134 Occ=0.000000D+00 E= 6.386082D-01 MO Center= 6.4D-02, 1.1D+00, 2.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 27.901798 3 C s 130 -25.473326 5 C s 104 -15.785523 4 C pz 132 -10.052920 5 C py 102 9.774386 4 C px 300 8.258157 11 C s 101 -7.685525 4 C s 74 7.002821 3 C py 342 6.650527 14 H s 39 -6.130069 2 C s Vector 135 Occ=0.000000D+00 E= 6.468715D-01 MO Center= 1.2D-01, -3.8D-01, -4.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 11.504184 6 C s 126 -7.079523 5 C s 159 -6.912139 6 C s 43 6.863687 2 C s 75 -6.886325 3 C pz 213 -6.654541 8 C s 219 -6.251534 8 C py 132 -4.923349 5 C py 101 4.354433 4 C s 307 4.039394 11 C pz Vector 136 Occ=0.000000D+00 E= 6.554873D-01 MO Center= 2.1D-01, 6.0D-01, 3.2D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.222454 2 C s 103 8.467694 4 C py 130 -7.619437 5 C s 159 -6.786775 6 C s 132 -6.708094 5 C py 75 -6.136854 3 C pz 332 -5.143587 13 H s 73 4.925613 3 C px 97 4.761392 4 C s 104 -4.477482 4 C pz Vector 137 Occ=0.000000D+00 E= 6.622395D-01 MO Center= 9.0D-02, -3.9D-01, 9.6D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.596124 10 C s 219 13.995573 8 C py 43 -10.751508 2 C s 159 9.276640 6 C s 101 -7.929309 4 C s 132 7.111779 5 C py 72 6.638164 3 C s 74 6.240497 3 C py 306 -5.301799 11 C py 213 -4.860492 8 C s Vector 138 Occ=0.000000D+00 E= 6.644964D-01 MO Center= -1.1D-03, 4.1D-01, 7.0D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.807329 2 C s 72 -7.430090 3 C s 97 -5.872748 4 C s 155 5.677505 6 C s 159 -5.475628 6 C s 275 -5.043853 10 C s 103 -4.896144 4 C py 73 4.542247 3 C px 101 4.441067 4 C s 130 4.217422 5 C s Vector 139 Occ=0.000000D+00 E= 6.765694D-01 MO Center= 1.3D-01, -1.4D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.666852 2 C s 155 14.467943 6 C s 159 -10.546602 6 C s 68 7.650569 3 C s 75 -7.409930 3 C pz 72 -6.819298 3 C s 132 -6.639831 5 C py 101 6.290791 4 C s 126 -5.493162 5 C s 97 -5.243440 4 C s Vector 140 Occ=0.000000D+00 E= 6.870197D-01 MO Center= 2.7D-02, 5.5D-01, 3.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.522741 3 C s 43 8.111778 2 C s 155 6.711168 6 C s 188 -4.904635 7 O s 159 -3.996041 6 C s 75 -3.210607 3 C pz 101 3.172531 4 C s 352 2.863499 15 H s 72 -2.826491 3 C s 271 2.810758 10 C s Vector 141 Occ=0.000000D+00 E= 6.887842D-01 MO Center= 1.4D-01, 4.7D-01, -2.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 32.373987 2 C s 130 -29.586641 5 C s 75 -23.620032 3 C pz 72 18.531333 3 C s 159 -18.293572 6 C s 133 -16.550521 5 C pz 104 -16.039774 4 C pz 126 14.901241 5 C s 73 14.129131 3 C px 102 10.338941 4 C px Vector 142 Occ=0.000000D+00 E= 6.946411D-01 MO Center= -5.1D-01, 7.8D-01, 8.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 8.757158 4 C py 68 7.347640 3 C s 306 5.953074 11 C py 333 -5.386779 13 H s 132 -5.349841 5 C py 161 4.154045 6 C py 97 4.055330 4 C s 343 3.987094 14 H s 332 -3.851984 13 H s 39 -3.551336 2 C s Vector 143 Occ=0.000000D+00 E= 7.194189D-01 MO Center= -1.1D-01, 6.4D-01, 4.1D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.358489 2 C s 159 -7.507852 6 C s 126 4.793922 5 C s 130 -4.546611 5 C s 132 -4.256506 5 C py 75 -4.202586 3 C pz 162 -4.000308 6 C pz 246 3.967341 9 O s 100 3.946528 4 C pz 97 -3.785136 4 C s Vector 144 Occ=0.000000D+00 E= 7.231768D-01 MO Center= 3.9D-02, 5.9D-01, 3.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.647980 5 C s 39 5.745509 2 C s 68 -5.087033 3 C s 307 -4.828316 11 C pz 271 4.051346 10 C s 213 -3.811722 8 C s 300 -3.805126 11 C s 97 -3.457790 4 C s 393 3.364971 19 H s 100 3.300933 4 C pz Vector 145 Occ=0.000000D+00 E= 7.387964D-01 MO Center= 1.3D-01, -7.6D-01, -3.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.287991 10 C s 43 -7.466667 2 C s 246 -6.638504 9 O s 159 4.525292 6 C s 155 -4.425103 6 C s 219 -4.357182 8 C py 39 -4.219234 2 C s 249 3.643318 9 O pz 130 3.572389 5 C s 267 -3.584705 10 C s Vector 146 Occ=0.000000D+00 E= 7.425566D-01 MO Center= 1.5D-01, 3.0D-01, -2.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.500109 4 C s 155 -6.445981 6 C s 72 6.255205 3 C s 213 -6.231468 8 C s 157 -6.164708 6 C py 126 5.915677 5 C s 128 -5.135626 5 C py 302 -4.401825 11 C py 70 -4.192422 3 C py 130 -4.210807 5 C s Vector 147 Occ=0.000000D+00 E= 7.528559D-01 MO Center= 4.0D-02, 5.7D-01, -1.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 13.388554 6 C s 97 13.169414 4 C s 72 10.513760 3 C s 39 -8.959454 2 C s 130 -8.697595 5 C s 126 -8.641791 5 C s 133 -5.374072 5 C pz 104 -5.250871 4 C pz 71 4.435887 3 C pz 213 -4.054126 8 C s Vector 148 Occ=0.000000D+00 E= 7.686386D-01 MO Center= 2.3D-01, -7.2D-01, -3.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.987893 10 C s 246 -7.377442 9 O s 155 3.569385 6 C s 249 3.583363 9 O pz 219 -3.562450 8 C py 267 -3.326870 10 C s 274 2.326420 10 C pz 39 -2.313910 2 C s 43 -2.230628 2 C s 103 -2.222763 4 C py Vector 149 Occ=0.000000D+00 E= 7.872607D-01 MO Center= 4.3D-02, 1.3D-01, -2.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -9.515266 11 C s 213 8.925435 8 C s 43 8.063878 2 C s 68 8.073596 3 C s 126 6.950082 5 C s 155 -6.732189 6 C s 75 -6.270434 3 C pz 39 -6.005310 2 C s 130 -5.866642 5 C s 159 -5.562165 6 C s Vector 150 Occ=0.000000D+00 E= 7.920255D-01 MO Center= 8.1D-02, -1.8D-02, 6.1D-03, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.460879 3 C s 300 -8.787612 11 C s 213 7.237569 8 C s 130 -6.914922 5 C s 39 -6.531924 2 C s 132 -4.855880 5 C py 104 -4.702706 4 C pz 97 -4.677470 4 C s 75 -4.595305 3 C pz 72 4.172077 3 C s Vector 151 Occ=0.000000D+00 E= 8.092711D-01 MO Center= -3.8D-01, 6.0D-01, 5.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.515239 2 C s 275 -2.519915 10 C s 72 -2.057204 3 C s 159 -1.790258 6 C s 271 -1.792417 10 C s 68 1.745270 3 C s 75 -1.609029 3 C pz 246 1.462396 9 O s 101 1.449887 4 C s 300 -1.345311 11 C s Vector 152 Occ=0.000000D+00 E= 8.177037D-01 MO Center= 1.4D-01, -6.5D-01, -3.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.777442 2 C s 159 -7.196588 6 C s 213 7.116316 8 C s 72 -6.976408 3 C s 68 6.516853 3 C s 75 -6.114585 3 C pz 101 6.071389 4 C s 300 -5.689213 11 C s 155 5.578289 6 C s 275 -5.423190 10 C s Vector 153 Occ=0.000000D+00 E= 8.278031D-01 MO Center= -2.6D-01, -1.4D-01, 3.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 11.414769 8 C s 70 7.391212 3 C py 216 6.818193 8 C pz 303 5.944855 11 C pz 302 5.860068 11 C py 68 5.269128 3 C s 246 -5.201769 9 O s 271 5.102761 10 C s 300 -5.063647 11 C s 214 -4.405609 8 C px Vector 154 Occ=0.000000D+00 E= 8.491655D-01 MO Center= 2.8D-01, -8.3D-01, -8.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.299891 3 C s 43 4.650372 2 C s 157 -4.577767 6 C py 300 -4.079469 11 C s 128 -3.519667 5 C py 216 3.480678 8 C pz 159 -3.419860 6 C s 129 -3.204700 5 C pz 158 3.089006 6 C pz 271 3.011270 10 C s Vector 155 Occ=0.000000D+00 E= 8.518590D-01 MO Center= -3.7D-02, -7.5D-02, 1.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.853821 3 C s 43 9.790806 2 C s 72 -7.948642 3 C s 97 -6.654851 4 C s 213 6.323891 8 C s 159 -6.223539 6 C s 126 4.070397 5 C s 246 -4.084699 9 O s 101 3.742830 4 C s 300 -3.660919 11 C s Vector 156 Occ=0.000000D+00 E= 8.832636D-01 MO Center= 5.0D-01, -7.4D-02, -8.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 16.252953 3 C s 130 -8.670585 5 C s 155 8.686395 6 C s 188 -7.855549 7 O s 159 7.694587 6 C s 68 -7.069057 3 C s 43 -6.677875 2 C s 39 6.114206 2 C s 74 5.280159 3 C py 158 -4.896474 6 C pz Vector 157 Occ=0.000000D+00 E= 9.010231D-01 MO Center= 4.0D-01, -5.5D-01, -7.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.719721 10 C s 246 -5.066405 9 O s 300 4.844576 11 C s 97 -2.710537 4 C s 157 2.620505 6 C py 188 2.543460 7 O s 70 2.272422 3 C py 215 -2.213529 8 C py 162 2.150798 6 C pz 267 -2.139356 10 C s Vector 158 Occ=0.000000D+00 E= 9.126447D-01 MO Center= 2.5D-01, -7.5D-01, -3.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.734736 3 C s 43 -12.019212 2 C s 157 -10.805256 6 C py 126 10.510625 5 C s 159 10.207858 6 C s 216 9.799181 8 C pz 97 -6.922747 4 C s 101 -6.921722 4 C s 74 6.796657 3 C py 68 6.639532 3 C s Vector 159 Occ=0.000000D+00 E= 9.284431D-01 MO Center= 2.9D-01, -1.2D-01, -4.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 8.954442 6 C s 213 -7.614181 8 C s 302 7.615852 11 C py 43 7.549467 2 C s 72 -7.445480 3 C s 215 -7.456520 8 C py 70 6.946868 3 C py 300 6.557020 11 C s 157 -6.482442 6 C py 159 -5.991849 6 C s Vector 160 Occ=0.000000D+00 E= 9.567335D-01 MO Center= -4.9D-01, 3.2D-01, 8.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 20.057731 11 C s 70 13.792413 3 C py 97 -12.309560 4 C s 41 -7.016701 2 C py 216 -6.126312 8 C pz 14 5.677604 1 O s 155 -5.152006 6 C s 71 -5.091346 3 C pz 72 -4.374950 3 C s 213 -4.337219 8 C s Vector 161 Occ=0.000000D+00 E= 9.649173D-01 MO Center= -2.6D-01, 9.9D-02, 5.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.782233 2 C s 159 -6.279359 6 C s 72 -5.095543 3 C s 300 -4.685187 11 C s 157 3.961458 6 C py 213 3.863632 8 C s 126 -3.797745 5 C s 71 3.778391 3 C pz 39 -3.669036 2 C s 75 -3.307688 3 C pz Vector 162 Occ=0.000000D+00 E= 9.701907D-01 MO Center= 1.6D-01, -1.1D-01, -4.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.990149 2 C s 72 -9.808412 3 C s 159 -9.183563 6 C s 97 7.203912 4 C s 126 -7.183692 5 C s 300 -6.217904 11 C s 101 5.533687 4 C s 75 -4.904186 3 C pz 271 4.049432 10 C s 128 3.942978 5 C py Vector 163 Occ=0.000000D+00 E= 9.825153D-01 MO Center= -4.9D-02, 3.5D-01, 2.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -7.497000 2 C s 39 7.196721 2 C s 126 -7.016955 5 C s 157 5.714245 6 C py 159 5.428024 6 C s 97 4.633379 4 C s 216 -4.375370 8 C pz 70 -3.753962 3 C py 71 -3.438953 3 C pz 75 3.234347 3 C pz Vector 164 Occ=0.000000D+00 E= 1.006664D+00 MO Center= -2.4D-01, 1.5D-01, 9.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 11.813001 6 C s 97 9.222813 4 C s 68 -7.869564 3 C s 126 -7.229397 5 C s 213 -6.767118 8 C s 43 6.194208 2 C s 158 5.795237 6 C pz 215 -5.364929 8 C py 188 4.316514 7 O s 159 -4.158167 6 C s Vector 165 Occ=0.000000D+00 E= 1.011372D+00 MO Center= -1.8D-01, -3.3D-02, 8.1D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 -6.209851 6 C py 70 5.850055 3 C py 126 5.055427 5 C s 14 3.659836 1 O s 246 3.624884 9 O s 213 -3.509950 8 C s 215 3.402976 8 C py 300 3.415242 11 C s 219 3.319615 8 C py 39 -3.263990 2 C s Vector 166 Occ=0.000000D+00 E= 1.019630D+00 MO Center= -1.4D-01, 1.0D+00, 4.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.828240 2 C s 75 -2.680644 3 C pz 300 2.665231 11 C s 70 2.346624 3 C py 159 -2.352140 6 C s 100 -2.318038 4 C pz 157 -2.245217 6 C py 68 -2.231232 3 C s 213 -2.146486 8 C s 161 -1.949492 6 C py Vector 167 Occ=0.000000D+00 E= 1.027907D+00 MO Center= 4.5D-02, -5.3D-01, -3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 12.306769 8 C s 300 -9.165090 11 C s 68 8.613732 3 C s 158 -5.774475 6 C pz 188 -5.080627 7 O s 43 4.715131 2 C s 97 -4.530375 4 C s 126 4.473402 5 C s 155 -4.287685 6 C s 215 3.819975 8 C py Vector 168 Occ=0.000000D+00 E= 1.039974D+00 MO Center= -4.8D-01, 6.2D-01, 5.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 11.007452 6 C s 130 -9.464463 5 C s 126 -9.094565 5 C s 43 7.782787 2 C s 213 -7.605725 8 C s 68 -7.529127 3 C s 72 7.109299 3 C s 75 -6.734311 3 C pz 215 -6.543259 8 C py 300 6.554605 11 C s Vector 169 Occ=0.000000D+00 E= 1.055287D+00 MO Center= -2.9D-01, 3.4D-01, 5.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.322685 3 C s 130 -7.024154 5 C s 126 -5.205696 5 C s 213 4.500425 8 C s 74 4.467751 3 C py 159 4.436500 6 C s 157 4.396896 6 C py 101 -4.198155 4 C s 300 -4.124504 11 C s 43 -3.730893 2 C s Vector 170 Occ=0.000000D+00 E= 1.061673D+00 MO Center= 2.8D-01, -1.3D+00, -5.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.546406 6 C s 300 -3.557779 11 C s 184 3.450719 7 O s 162 -3.258748 6 C pz 97 -3.220350 4 C s 188 -3.161618 7 O s 216 2.894953 8 C pz 14 2.669721 1 O s 103 -2.679545 4 C py 246 -2.589249 9 O s Vector 171 Occ=0.000000D+00 E= 1.067909D+00 MO Center= 3.7D-01, -9.4D-01, -4.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.638675 7 O s 215 -4.536767 8 C py 213 -4.082501 8 C s 246 -3.144296 9 O s 300 3.054139 11 C s 156 -2.985946 6 C px 97 -2.791942 4 C s 72 -2.703828 3 C s 155 2.695538 6 C s 160 -2.645597 6 C px Vector 172 Occ=0.000000D+00 E= 1.086482D+00 MO Center= 1.5D-01, -7.4D-02, -5.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -15.704947 8 C s 155 14.949006 6 C s 300 12.524426 11 C s 68 -10.738053 3 C s 126 -6.944991 5 C s 215 -6.237846 8 C py 70 6.146091 3 C py 43 4.819603 2 C s 302 4.586778 11 C py 158 4.545303 6 C pz Vector 173 Occ=0.000000D+00 E= 1.090884D+00 MO Center= -3.2D-01, 4.4D-01, 5.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.416650 4 C s 72 11.021812 3 C s 71 10.781724 3 C pz 39 -9.320289 2 C s 300 8.077912 11 C s 126 -7.464111 5 C s 130 -6.879167 5 C s 69 -6.069094 3 C px 303 -5.518941 11 C pz 68 -4.920758 3 C s Vector 174 Occ=0.000000D+00 E= 1.097639D+00 MO Center= -3.4D-01, 5.5D-01, 3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 17.238294 3 C s 130 -9.828683 5 C s 43 -8.390324 2 C s 159 8.191347 6 C s 97 7.380421 4 C s 126 -7.016860 5 C s 101 -6.808136 4 C s 213 -5.474569 8 C s 68 -5.380598 3 C s 74 5.307460 3 C py Vector 175 Occ=0.000000D+00 E= 1.102060D+00 MO Center= -3.5D-01, 6.6D-01, 9.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 18.564331 3 C s 130 -13.095551 5 C s 300 12.042471 11 C s 68 -10.553875 3 C s 97 10.348097 4 C s 126 -10.146190 5 C s 213 -9.053418 8 C s 104 -6.499335 4 C pz 71 6.154751 3 C pz 155 5.346009 6 C s Vector 176 Occ=0.000000D+00 E= 1.111958D+00 MO Center= -2.0D-01, 1.9D-01, 5.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 6.619326 8 C s 300 -5.121588 11 C s 188 -3.835942 7 O s 68 3.322880 3 C s 70 -3.052104 3 C py 10 -2.633445 1 O s 162 -2.631377 6 C pz 271 -2.348781 10 C s 75 2.217376 3 C pz 130 2.150992 5 C s Vector 177 Occ=0.000000D+00 E= 1.115256D+00 MO Center= -1.9D-01, -3.0D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 8.048383 8 C s 97 7.435645 4 C s 39 5.201993 2 C s 246 -5.211777 9 O s 72 -4.922676 3 C s 300 -4.595135 11 C s 271 4.287837 10 C s 70 -4.259574 3 C py 10 -4.038209 1 O s 130 3.659698 5 C s Vector 178 Occ=0.000000D+00 E= 1.125674D+00 MO Center= 8.2D-02, -5.6D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.051812 4 C s 155 13.791091 6 C s 300 12.454507 11 C s 213 -12.192666 8 C s 68 -11.322578 3 C s 126 -10.976654 5 C s 130 10.168467 5 C s 43 -8.544953 2 C s 99 -7.196684 4 C py 72 -6.614166 3 C s Vector 179 Occ=0.000000D+00 E= 1.138735D+00 MO Center= 4.7D-01, 1.2D-01, -3.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.356652 5 C s 39 6.872175 2 C s 155 -6.882673 6 C s 300 -6.136012 11 C s 70 -5.192305 3 C py 97 -5.103633 4 C s 71 -4.456469 3 C pz 184 4.459196 7 O s 157 -3.610061 6 C py 213 -3.592502 8 C s Vector 180 Occ=0.000000D+00 E= 1.144298D+00 MO Center= -1.8D-01, -1.0D+00, -3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 13.473178 6 C s 300 12.974695 11 C s 213 -12.708368 8 C s 215 -6.871717 8 C py 72 5.997707 3 C s 70 5.389343 3 C py 10 -4.903593 1 O s 302 4.775086 11 C py 68 -4.515919 3 C s 43 -4.276901 2 C s Vector 181 Occ=0.000000D+00 E= 1.156120D+00 MO Center= -5.3D-01, 3.0D-01, 7.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.630269 3 C s 300 -4.741061 11 C s 271 -4.712698 10 C s 75 4.633782 3 C pz 302 -4.494384 11 C py 159 4.347169 6 C s 70 -4.184117 3 C py 126 4.066512 5 C s 43 -3.899939 2 C s 306 -3.518813 11 C py Vector 182 Occ=0.000000D+00 E= 1.166875D+00 MO Center= 3.8D-02, 1.5D-01, 8.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 24.172795 3 C s 68 22.880952 3 C s 155 -19.962286 6 C s 126 19.100813 5 C s 97 -16.971621 4 C s 213 15.121025 8 C s 130 -13.744149 5 C s 300 -13.152310 11 C s 43 -12.364847 2 C s 159 12.200451 6 C s Vector 183 Occ=0.000000D+00 E= 1.174663D+00 MO Center= -1.4D-01, 3.2D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 24.841421 5 C s 97 -21.763925 4 C s 300 -16.960068 11 C s 213 15.356712 8 C s 68 12.848268 3 C s 155 -12.730254 6 C s 72 11.599826 3 C s 99 11.187600 4 C py 130 -10.531990 5 C s 71 -9.216358 3 C pz Vector 184 Occ=0.000000D+00 E= 1.180639D+00 MO Center= 2.5D-02, 6.6D-01, 1.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.328880 4 C s 68 -8.489180 3 C s 155 7.293831 6 C s 43 6.055593 2 C s 126 5.816665 5 C s 213 -5.507424 8 C s 99 -4.666800 4 C py 10 4.614525 1 O s 39 -4.357311 2 C s 300 -3.973800 11 C s Vector 185 Occ=0.000000D+00 E= 1.192960D+00 MO Center= -2.0D-01, -7.3D-02, 3.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 26.046633 11 C s 72 -16.017449 3 C s 68 -12.902855 3 C s 155 12.599853 6 C s 130 12.105538 5 C s 213 -10.506380 8 C s 97 9.588068 4 C s 126 -9.560817 5 C s 70 9.283560 3 C py 302 8.991278 11 C py Vector 186 Occ=0.000000D+00 E= 1.207130D+00 MO Center= 3.2D-01, -1.1D+00, -5.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -5.720952 5 C s 72 5.436017 3 C s 126 5.218546 5 C s 10 4.658205 1 O s 213 -4.670869 8 C s 302 -3.980342 11 C py 43 3.723802 2 C s 104 -2.813891 4 C pz 246 2.674318 9 O s 75 -2.613299 3 C pz Vector 187 Occ=0.000000D+00 E= 1.216233D+00 MO Center= 1.5D-01, -2.8D-01, -5.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.892269 5 C s 97 -9.563534 4 C s 271 5.993630 10 C s 39 -5.561298 2 C s 68 -5.582234 3 C s 158 -4.651164 6 C pz 275 4.380770 10 C s 157 -4.156720 6 C py 130 -4.116902 5 C s 188 -4.035366 7 O s Vector 188 Occ=0.000000D+00 E= 1.234494D+00 MO Center= 5.4D-02, 3.3D-02, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 17.874115 8 C s 300 -13.863753 11 C s 72 9.826492 3 C s 43 -9.603116 2 C s 68 8.730109 3 C s 126 7.507227 5 C s 159 7.294975 6 C s 97 -7.070433 4 C s 215 5.566625 8 C py 303 5.357243 11 C pz Vector 189 Occ=0.000000D+00 E= 1.239262D+00 MO Center= 8.9D-02, -5.7D-01, -1.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.054526 3 C s 130 11.586046 5 C s 72 -11.387359 3 C s 155 -11.374597 6 C s 75 6.297410 3 C pz 104 5.981398 4 C pz 302 -4.779080 11 C py 126 4.581748 5 C s 73 -3.944137 3 C px 102 -3.871574 4 C px Vector 190 Occ=0.000000D+00 E= 1.251367D+00 MO Center= 3.3D-01, 2.6D-01, -5.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.478889 5 C s 68 10.522462 3 C s 128 -8.757524 5 C py 97 -8.423128 4 C s 72 -8.172622 3 C s 157 -7.931973 6 C py 155 -7.676127 6 C s 130 5.527609 5 C s 10 -4.180272 1 O s 99 4.176640 4 C py Vector 191 Occ=0.000000D+00 E= 1.265450D+00 MO Center= 2.4D-02, -4.8D-01, -6.4D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.552861 6 C s 97 -5.410802 4 C s 130 -5.260229 5 C s 43 5.218817 2 C s 275 -4.675433 10 C s 75 -4.607977 3 C pz 72 4.267304 3 C s 128 3.698654 5 C py 302 -3.396420 11 C py 71 -3.303197 3 C pz Vector 192 Occ=0.000000D+00 E= 1.274986D+00 MO Center= 8.3D-02, 7.2D-02, 4.3D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.138538 4 C s 72 -9.249660 3 C s 126 -7.653608 5 C s 130 6.460569 5 C s 300 -4.764048 11 C s 219 4.723412 8 C py 213 -4.687709 8 C s 246 4.475601 9 O s 99 -4.430607 4 C py 129 -4.159575 5 C pz Vector 193 Occ=0.000000D+00 E= 1.279074D+00 MO Center= -7.5D-02, 5.1D-01, 1.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 19.656389 11 C s 97 18.692061 4 C s 72 18.222461 3 C s 43 -17.747062 2 C s 68 -17.781475 3 C s 159 14.385104 6 C s 126 -11.679905 5 C s 101 -11.341967 4 C s 39 -11.147539 2 C s 213 -10.260047 8 C s Vector 194 Occ=0.000000D+00 E= 1.283024D+00 MO Center= -6.0D-02, -2.3D-01, -2.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.343990 4 C s 130 6.913994 5 C s 72 -6.411072 3 C s 126 -6.352177 5 C s 75 4.640071 3 C pz 104 3.671873 4 C pz 43 -3.613915 2 C s 213 -3.368915 8 C s 219 3.175161 8 C py 132 3.072925 5 C py Vector 195 Occ=0.000000D+00 E= 1.308410D+00 MO Center= 1.1D-01, -3.7D-01, -3.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 15.605343 6 C s 126 -11.711152 5 C s 68 -10.318402 3 C s 271 6.794392 10 C s 302 6.631540 11 C py 213 -6.517009 8 C s 158 5.815418 6 C pz 242 -5.242653 9 O s 215 -5.122692 8 C py 275 4.877043 10 C s Vector 196 Occ=0.000000D+00 E= 1.315974D+00 MO Center= 7.6D-02, -3.1D-02, -9.5D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.932704 2 C s 159 -9.155021 6 C s 213 8.920239 8 C s 97 -7.917781 4 C s 75 -5.733997 3 C pz 101 5.617157 4 C s 302 5.310461 11 C py 72 -5.024906 3 C s 126 4.686898 5 C s 129 4.402090 5 C pz Vector 197 Occ=0.000000D+00 E= 1.324207D+00 MO Center= -3.4D-02, 5.4D-01, 1.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.376621 2 C s 155 8.498939 6 C s 68 -8.028926 3 C s 213 7.020058 8 C s 159 -4.183195 6 C s 43 4.117273 2 C s 35 -3.241337 2 C s 72 -3.054472 3 C s 101 3.036634 4 C s 216 2.638636 8 C pz Vector 198 Occ=0.000000D+00 E= 1.341965D+00 MO Center= 1.3D-01, -6.4D-02, -1.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.867099 4 C s 126 -17.802108 5 C s 155 16.724025 6 C s 68 -15.820993 3 C s 213 -15.693399 8 C s 158 11.045658 6 C pz 215 -9.921961 8 C py 184 7.851174 7 O s 129 -7.412950 5 C pz 99 -7.279635 4 C py Vector 199 Occ=0.000000D+00 E= 1.344506D+00 MO Center= 7.4D-02, -4.8D-01, -3.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 19.492306 8 C s 300 -7.013375 11 C s 242 -6.110640 9 O s 126 -5.399563 5 C s 303 5.226957 11 C pz 155 -4.771125 6 C s 97 4.367721 4 C s 216 3.882957 8 C pz 68 3.752040 3 C s 246 -3.474259 9 O s Vector 200 Occ=0.000000D+00 E= 1.358663D+00 MO Center= 2.7D-01, 1.0D-01, -3.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.984263 4 C s 126 -13.306438 5 C s 43 -13.166149 2 C s 213 -13.230519 8 C s 158 10.218488 6 C pz 215 -9.700422 8 C py 159 9.249916 6 C s 129 -9.151767 5 C pz 155 7.578833 6 C s 132 6.877637 5 C py Vector 201 Occ=0.000000D+00 E= 1.374269D+00 MO Center= -3.1D-01, 3.0D-01, 5.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 14.352212 8 C s 126 -11.037568 5 C s 155 -10.697906 6 C s 215 6.798489 8 C py 70 5.763244 3 C py 100 -5.757712 4 C pz 242 4.698016 9 O s 271 -4.484552 10 C s 157 4.432039 6 C py 216 -4.197343 8 C pz Vector 202 Occ=0.000000D+00 E= 1.387566D+00 MO Center= -1.0D-02, 2.8D-01, 1.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.830766 3 C s 126 -10.156007 5 C s 97 9.689244 4 C s 130 -8.551141 5 C s 300 7.830219 11 C s 157 7.753882 6 C py 71 7.533879 3 C pz 68 -7.163297 3 C s 216 -5.907250 8 C pz 99 -5.638841 4 C py Vector 203 Occ=0.000000D+00 E= 1.390825D+00 MO Center= 7.3D-02, -1.1D+00, -7.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.838818 3 C s 97 8.631850 4 C s 213 8.070878 8 C s 300 -7.541746 11 C s 130 -6.541185 5 C s 215 6.547304 8 C py 155 -5.510096 6 C s 43 -5.096138 2 C s 159 5.010255 6 C s 101 -4.513592 4 C s Vector 204 Occ=0.000000D+00 E= 1.398936D+00 MO Center= -3.8D-01, 1.5D-01, 7.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 23.687389 3 C s 97 -12.085581 4 C s 43 7.476478 2 C s 39 -6.915799 2 C s 213 -6.709776 8 C s 72 -5.868373 3 C s 300 -5.479866 11 C s 159 -4.514391 6 C s 302 -4.212791 11 C py 64 -4.148362 3 C s Vector 205 Occ=0.000000D+00 E= 1.423785D+00 MO Center= 2.6D-01, -4.5D-02, -5.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 25.493106 6 C s 126 -16.260857 5 C s 97 9.857258 4 C s 213 -6.718199 8 C s 151 -6.096584 6 C s 158 5.582747 6 C pz 129 -5.435767 5 C pz 184 5.107163 7 O s 271 4.791338 10 C s 219 -4.576369 8 C py Vector 206 Occ=0.000000D+00 E= 1.431234D+00 MO Center= -3.1D-01, -9.8D-01, -1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.843939 6 C s 215 -6.591069 8 C py 158 6.383584 6 C pz 39 5.189255 2 C s 242 -4.699944 9 O s 216 4.171294 8 C pz 126 -4.148200 5 C s 156 -4.125421 6 C px 43 4.096910 2 C s 184 4.051853 7 O s Vector 207 Occ=0.000000D+00 E= 1.440363D+00 MO Center= -4.1D-01, -6.6D-02, 2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 15.179511 11 C s 70 14.058301 3 C py 213 -10.582763 8 C s 155 7.589664 6 C s 10 6.779413 1 O s 302 6.640985 11 C py 130 6.087564 5 C s 100 -5.882106 4 C pz 126 -5.632854 5 C s 72 -4.885415 3 C s Vector 208 Occ=0.000000D+00 E= 1.448176D+00 MO Center= 6.0D-01, -6.9D-01, -1.1D+00, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.504401 6 C s 300 -6.386753 11 C s 128 4.932694 5 C py 219 4.208295 8 C py 130 3.556512 5 C s 97 3.440520 4 C s 271 -2.943481 10 C s 132 2.906871 5 C py 246 2.872194 9 O s 72 -2.839289 3 C s Vector 209 Occ=0.000000D+00 E= 1.454400D+00 MO Center= 2.8D-01, -2.9D-02, -7.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.929741 4 C s 155 -8.316488 6 C s 300 -7.427963 11 C s 72 4.881745 3 C s 68 4.502996 3 C s 130 -4.416889 5 C s 302 -3.932798 11 C py 103 3.624155 4 C py 184 3.361552 7 O s 39 -3.304886 2 C s Vector 210 Occ=0.000000D+00 E= 1.462568D+00 MO Center= 2.8D-01, -1.8D+00, -1.0D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 13.487768 11 C s 68 -11.211276 3 C s 70 6.803680 3 C py 126 -6.639081 5 C s 213 -5.355743 8 C s 302 5.333248 11 C py 97 4.536798 4 C s 215 -4.418082 8 C py 43 -3.977275 2 C s 39 3.890956 2 C s Vector 211 Occ=0.000000D+00 E= 1.474698D+00 MO Center= -4.8D-01, -2.1D-01, 6.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 18.800691 11 C s 155 -11.030701 6 C s 70 10.327885 3 C py 72 7.997791 3 C s 39 6.611388 2 C s 126 6.438334 5 C s 128 -5.759150 5 C py 10 5.699554 1 O s 68 -5.403968 3 C s 35 -4.731400 2 C s Vector 212 Occ=0.000000D+00 E= 1.494812D+00 MO Center= -1.5D-01, -1.4D-01, 3.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 17.118617 11 C s 70 14.133445 3 C py 157 -12.555356 6 C py 213 -12.433371 8 C s 302 10.124508 11 C py 100 -9.304475 4 C pz 128 -9.309684 5 C py 216 7.752068 8 C pz 68 -7.476370 3 C s 98 5.952624 4 C px Vector 213 Occ=0.000000D+00 E= 1.505217D+00 MO Center= -1.6D-01, -3.3D-01, 2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.734924 3 C s 68 -10.114122 3 C s 39 10.000093 2 C s 215 9.600025 8 C py 97 9.344806 4 C s 130 -8.927556 5 C s 242 6.909790 9 O s 155 -6.578128 6 C s 184 -5.622159 7 O s 158 -5.227480 6 C pz Vector 214 Occ=0.000000D+00 E= 1.513391D+00 MO Center= 1.6D-01, 3.9D-01, -9.8D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.176041 5 C s 97 -10.336616 4 C s 130 -8.897173 5 C s 72 8.744867 3 C s 271 7.501735 10 C s 75 -6.847743 3 C pz 133 -5.745931 5 C pz 43 5.386638 2 C s 300 3.888304 11 C s 155 -3.856493 6 C s Vector 215 Occ=0.000000D+00 E= 1.519084D+00 MO Center= 9.1D-02, 4.0D-01, -5.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.517430 4 C s 126 -13.065381 5 C s 43 -10.981183 2 C s 155 9.055170 6 C s 213 -8.431569 8 C s 159 7.138666 6 C s 75 6.881494 3 C pz 271 -6.566094 10 C s 68 -6.129301 3 C s 73 -5.468294 3 C px Vector 216 Occ=0.000000D+00 E= 1.529869D+00 MO Center= 2.4D-01, -1.4D+00, -8.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 19.402339 10 C s 213 11.399829 8 C s 300 -9.411735 11 C s 68 8.983717 3 C s 267 -6.194986 10 C s 246 -5.476751 9 O s 155 -5.249136 6 C s 72 -5.164277 3 C s 285 -4.868531 10 C dxx 288 -4.862622 10 C dyy Vector 217 Occ=0.000000D+00 E= 1.549289D+00 MO Center= 4.7D-01, -4.3D-01, -7.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 18.446994 11 C s 68 -13.799676 3 C s 213 -12.499018 8 C s 97 11.818213 4 C s 155 11.650766 6 C s 271 11.228558 10 C s 126 -8.186168 5 C s 72 7.899960 3 C s 43 -6.568610 2 C s 157 5.834009 6 C py Vector 218 Occ=0.000000D+00 E= 1.565323D+00 MO Center= 1.0D-02, -1.0D+00, -3.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 10.611360 8 C s 130 -10.428307 5 C s 271 -10.423437 10 C s 72 9.907318 3 C s 215 6.571276 8 C py 68 6.296545 3 C s 155 -5.866742 6 C s 300 -5.519758 11 C s 242 5.432892 9 O s 104 -5.352701 4 C pz Vector 219 Occ=0.000000D+00 E= 1.576189D+00 MO Center= 4.6D-01, -3.0D-01, -8.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 31.756101 8 C s 155 -30.018950 6 C s 300 -29.781807 11 C s 126 29.235100 5 C s 68 20.509483 3 C s 97 -19.026293 4 C s 215 13.896236 8 C py 157 -9.953103 6 C py 158 -9.794427 6 C pz 184 -9.783146 7 O s Vector 220 Occ=0.000000D+00 E= 1.599761D+00 MO Center= -2.9D-01, 1.4D+00, 6.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 15.172642 3 C s 97 -13.758771 4 C s 126 12.280989 5 C s 155 -8.614904 6 C s 213 7.960322 8 C s 70 7.906457 3 C py 100 -6.270402 4 C pz 157 -6.143540 6 C py 71 -5.816423 3 C pz 303 5.821714 11 C pz Vector 221 Occ=0.000000D+00 E= 1.616458D+00 MO Center= 5.2D-02, -6.4D-01, -3.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.196333 4 C s 157 8.039122 6 C py 216 -7.718594 8 C pz 72 7.345379 3 C s 213 7.322981 8 C s 302 -6.759612 11 C py 130 -6.230212 5 C s 70 -5.532292 3 C py 214 5.111363 8 C px 126 -4.615888 5 C s Vector 222 Occ=0.000000D+00 E= 1.630262D+00 MO Center= 2.2D-01, -1.5D+00, -8.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 21.822893 11 C s 213 -18.508891 8 C s 68 -14.241042 3 C s 126 -9.737990 5 C s 215 -9.690834 8 C py 155 9.583442 6 C s 271 -8.572893 10 C s 267 7.704125 10 C s 97 6.923166 4 C s 242 -5.865925 9 O s Vector 223 Occ=0.000000D+00 E= 1.635631D+00 MO Center= 2.3D-01, 1.0D-01, -4.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.820937 6 C s 213 -6.153765 8 C s 271 -6.084498 10 C s 215 -5.196388 8 C py 242 -4.489095 9 O s 103 4.389119 4 C py 267 4.319110 10 C s 300 4.141971 11 C s 43 -3.993126 2 C s 39 -3.908831 2 C s Vector 224 Occ=0.000000D+00 E= 1.692246D+00 MO Center= 2.0D-01, 9.4D-02, -2.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 10.483539 6 C s 213 -9.368300 8 C s 97 7.755060 4 C s 72 -6.910309 3 C s 126 -6.449999 5 C s 68 -5.918851 3 C s 130 5.904549 5 C s 302 5.299147 11 C py 215 -4.704777 8 C py 158 4.260385 6 C pz Vector 225 Occ=0.000000D+00 E= 1.736580D+00 MO Center= -4.6D-01, 7.0D-01, 8.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.447611 6 C s 126 -3.792806 5 C s 213 -2.465592 8 C s 158 1.979705 6 C pz 172 -1.751679 6 C dyy 303 1.701950 11 C pz 315 1.673383 11 C dxy 97 1.612770 4 C s 318 -1.592763 11 C dyz 391 -1.570398 19 H s Vector 226 Occ=0.000000D+00 E= 1.747958D+00 MO Center= -6.2D-01, 1.0D+00, 1.1D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.579056 5 C s 155 -4.443309 6 C s 97 -2.673870 4 C s 213 2.665167 8 C s 318 1.950700 11 C dyz 158 -1.704634 6 C pz 156 1.389914 6 C px 231 -1.367776 8 C dyz 86 1.346435 3 C dyz 172 1.347409 6 C dyy Vector 227 Occ=0.000000D+00 E= 1.813969D+00 MO Center= -4.4D-01, 1.6D-01, 8.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 8.374338 11 C s 213 -6.146345 8 C s 70 4.685250 3 C py 68 -4.024556 3 C s 302 3.698389 11 C py 215 -3.345047 8 C py 155 2.981822 6 C s 56 -2.557661 2 C dyy 316 -1.932305 11 C dxz 172 -1.805264 6 C dyy Vector 228 Occ=0.000000D+00 E= 1.842908D+00 MO Center= 3.3D-01, 7.4D-02, -4.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.541121 5 C s 97 -6.902303 4 C s 155 -4.834742 6 C s 72 -4.479991 3 C s 68 3.910382 3 C s 99 3.074792 4 C py 144 2.862699 5 C dyz 43 2.799245 2 C s 130 2.793271 5 C s 215 2.710910 8 C py Vector 229 Occ=0.000000D+00 E= 1.885217D+00 MO Center= -3.7D-01, 1.1D+00, 7.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 5.433491 11 C s 213 -2.837126 8 C s 215 -2.517705 8 C py 10 -2.456682 1 O s 35 2.435787 2 C s 56 2.421640 2 C dyy 157 2.261715 6 C py 321 -2.080987 12 H s 58 2.015273 2 C dzz 216 -1.997868 8 C pz Vector 230 Occ=0.000000D+00 E= 1.891425D+00 MO Center= 6.1D-01, -3.4D-02, -7.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.719619 2 C s 115 1.563613 4 C dyz 172 -1.411902 6 C dyy 35 -1.328589 2 C s 144 1.324056 5 C dyz 10 1.267301 1 O s 64 1.223098 3 C s 101 1.216778 4 C s 58 -1.202801 2 C dzz 126 1.168440 5 C s Vector 231 Occ=0.000000D+00 E= 1.914436D+00 MO Center= 6.3D-01, -6.7D-01, -1.2D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.460687 6 C s 215 -3.288789 8 C py 242 -3.168025 9 O s 126 -2.777525 5 C s 216 2.559979 8 C pz 158 2.243981 6 C pz 302 2.126365 11 C py 97 2.113266 4 C s 214 -1.847244 8 C px 213 -1.830427 8 C s Vector 232 Occ=0.000000D+00 E= 1.941720D+00 MO Center= 3.6D-01, 3.9D-01, -4.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.521544 4 C s 155 5.482369 6 C s 126 -4.405892 5 C s 129 -3.484550 5 C pz 216 3.281326 8 C pz 302 3.157616 11 C py 115 -3.080391 4 C dyz 317 -3.061153 11 C dyy 68 -2.972823 3 C s 213 -2.963897 8 C s Vector 233 Occ=0.000000D+00 E= 1.996869D+00 MO Center= -2.9D-01, 2.4D-01, 4.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -4.839555 5 C s 97 4.621694 4 C s 300 3.097958 11 C s 115 -2.870565 4 C dyz 86 2.579360 3 C dyz 71 2.453379 3 C pz 70 2.405390 3 C py 143 -2.259617 5 C dyy 68 -2.172411 3 C s 99 -2.110424 4 C py Vector 234 Occ=0.000000D+00 E= 2.006241D+00 MO Center= -9.3D-01, 1.7D+00, 1.6D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.659572 5 C s 300 -3.597283 11 C s 97 -3.116282 4 C s 213 2.576411 8 C s 68 2.161865 3 C s 158 -1.818909 6 C pz 70 -1.747833 3 C py 115 1.755993 4 C dyz 25 -1.697314 1 O dxy 71 -1.682033 3 C pz Vector 235 Occ=0.000000D+00 E= 2.046726D+00 MO Center= -4.8D-01, 1.0D+00, 9.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.985293 4 C s 126 -7.330784 5 C s 71 6.167333 3 C pz 300 6.030964 11 C s 213 -5.775898 8 C s 85 -5.090795 3 C dyy 39 -5.012095 2 C s 99 -4.221272 4 C py 296 4.065788 11 C s 64 -3.909716 3 C s Vector 236 Occ=0.000000D+00 E= 2.054121D+00 MO Center= 2.1D-01, -9.4D-01, -3.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 -6.335784 8 C py 300 6.209995 11 C s 155 5.835575 6 C s 213 -5.008302 8 C s 158 4.544590 6 C pz 126 -4.362390 5 C s 68 -4.072558 3 C s 246 -3.861294 9 O s 70 3.814252 3 C py 156 -3.052137 6 C px Vector 237 Occ=0.000000D+00 E= 2.116836D+00 MO Center= -1.5D-01, 5.2D-01, 4.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.580384 3 C s 300 -6.199474 11 C s 215 5.688557 8 C py 86 -5.373670 3 C dyz 158 -5.296776 6 C pz 126 5.092696 5 C s 97 -4.960747 4 C s 85 4.678722 3 C dyy 318 -4.255520 11 C dyz 213 3.757030 8 C s Vector 238 Occ=0.000000D+00 E= 2.141848D+00 MO Center= -4.4D-02, 1.4D-01, 1.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.156809 3 C s 43 -6.332776 2 C s 130 -6.053231 5 C s 159 5.534146 6 C s 101 -4.159495 4 C s 87 3.933668 3 C dzz 74 3.750113 3 C py 84 -3.718545 3 C dxz 242 3.126260 9 O s 56 -3.018145 2 C dyy Vector 239 Occ=0.000000D+00 E= 2.157529D+00 MO Center= 1.9D-01, -7.9D-01, -3.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.801315 3 C s 43 -6.295510 2 C s 159 5.243476 6 C s 130 -5.206567 5 C s 391 4.180409 19 H s 101 -3.761534 4 C s 296 -3.415119 11 C s 317 -3.264640 11 C dyy 74 3.233787 3 C py 114 -3.198449 4 C dyy Vector 240 Occ=0.000000D+00 E= 2.222118D+00 MO Center= 2.1D-01, -5.3D-01, -2.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.251978 3 C s 114 -7.932495 4 C dyy 331 7.182663 13 H s 242 -6.108973 9 O s 93 -5.801413 4 C s 130 -5.182422 5 C s 341 -4.771000 14 H s 43 -4.368775 2 C s 159 4.128906 6 C s 122 3.913851 5 C s Vector 241 Occ=0.000000D+00 E= 2.237779D+00 MO Center= -4.3D-02, -4.7D-01, 1.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 5.726563 4 C dyy 331 -5.395863 13 H s 93 4.398108 4 C s 391 3.704436 19 H s 341 3.625808 14 H s 213 -3.574739 8 C s 126 3.467302 5 C s 97 -3.444894 4 C s 318 3.406031 11 C dyz 230 2.967296 8 C dyy Vector 242 Occ=0.000000D+00 E= 2.325732D+00 MO Center= 9.7D-01, -4.3D-01, -1.4D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.596361 2 C s 184 -7.926840 7 O s 351 7.614296 15 H s 159 -5.864030 6 C s 97 -4.767214 4 C s 331 -4.759708 13 H s 114 4.699252 4 C dyy 341 4.706304 14 H s 318 -4.679789 11 C dyz 75 -4.539701 3 C pz Vector 243 Occ=0.000000D+00 E= 2.363605D+00 MO Center= 3.7D-01, -8.3D-01, -5.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.498455 3 C s 184 7.142306 7 O s 130 -5.682526 5 C s 242 5.556779 9 O s 213 -4.592397 8 C s 97 3.960695 4 C s 341 -3.952324 14 H s 171 3.176192 6 C dxz 144 -2.794152 5 C dyz 174 -2.741616 6 C dzz Vector 244 Occ=0.000000D+00 E= 2.456722D+00 MO Center= -5.0D-01, 1.0D+00, 9.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 6.618505 3 C s 130 -6.401003 5 C s 57 -4.670342 2 C dyz 321 -4.390830 12 H s 126 3.909423 5 C s 39 -3.307708 2 C s 97 -3.273753 4 C s 104 -3.266664 4 C pz 144 3.240311 5 C dyz 75 -3.032759 3 C pz Vector 245 Occ=0.000000D+00 E= 2.498395D+00 MO Center= 4.9D-01, -1.2D-01, -6.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.045357 7 O s 144 5.614981 5 C dyz 151 -5.002345 6 C s 318 -4.726590 11 C dyz 172 -4.666121 6 C dyy 209 4.572334 8 C s 213 -4.461875 8 C s 232 4.184023 8 C dzz 331 -4.187010 13 H s 242 -4.026741 9 O s Vector 246 Occ=0.000000D+00 E= 2.508934D+00 MO Center= 3.6D-01, -1.9D-02, -5.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.656759 3 C s 184 8.370121 7 O s 144 -7.943923 5 C dyz 126 -7.669435 5 C s 341 -7.669505 14 H s 130 -7.536061 5 C s 155 6.744486 6 C s 97 6.173900 4 C s 173 -5.989472 6 C dyz 331 5.749737 13 H s Vector 247 Occ=0.000000D+00 E= 2.532394D+00 MO Center= 4.7D-01, -1.2D+00, -7.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 7.980742 8 C py 242 7.814505 9 O s 155 -6.758243 6 C s 184 -6.702838 7 O s 126 6.561633 5 C s 300 -5.506010 11 C s 158 -5.310763 6 C pz 244 4.418935 9 O py 213 4.307131 8 C s 173 3.970746 6 C dyz Vector 248 Occ=0.000000D+00 E= 2.573747D+00 MO Center= 2.2D-01, 7.6D-03, -2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.596589 1 O s 242 5.424603 9 O s 230 -4.541540 8 C dyy 155 -3.218936 6 C s 300 3.075985 11 C s 39 -3.044104 2 C s 12 -2.998122 1 O py 244 2.887233 9 O py 41 -2.657472 2 C py 35 -2.554957 2 C s Vector 249 Occ=0.000000D+00 E= 2.610911D+00 MO Center= -1.0D-01, 8.0D-02, 1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.722847 1 O s 72 6.120385 3 C s 130 -4.942232 5 C s 318 4.222851 11 C dyz 300 4.094327 11 C s 391 3.679335 19 H s 35 -3.509304 2 C s 230 3.492920 8 C dyy 213 -2.902852 8 C s 12 -2.792483 1 O py Vector 250 Occ=0.000000D+00 E= 2.630891D+00 MO Center= -6.4D-02, 5.6D-01, 2.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.099532 1 O s 318 2.760927 11 C dyz 391 2.540757 19 H s 300 2.305735 11 C s 35 -2.258662 2 C s 72 2.111433 3 C s 130 -1.887252 5 C s 230 1.878291 8 C dyy 86 1.742725 3 C dyz 321 1.719068 12 H s Vector 251 Occ=0.000000D+00 E= 2.698009D+00 MO Center= -7.6D-01, 8.3D-01, 1.3D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.200911 2 C s 72 -1.819749 3 C s 10 1.346934 1 O s 159 -1.320012 6 C s 275 -1.290353 10 C s 101 1.133917 4 C s 36 1.124806 2 C px 300 1.113482 11 C s 161 -1.058616 6 C py 315 -0.988339 11 C dxy Vector 252 Occ=0.000000D+00 E= 2.722711D+00 MO Center= 4.3D-02, -1.1D+00, -6.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.306543 1 O s 300 4.214907 11 C s 213 -4.182067 8 C s 215 -3.904652 8 C py 242 -3.329816 9 O s 184 3.254149 7 O s 155 3.109973 6 C s 35 -3.028033 2 C s 391 3.030917 19 H s 296 -2.990548 11 C s Vector 253 Occ=0.000000D+00 E= 2.793420D+00 MO Center= 1.2D+00, -3.8D-01, -1.9D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.465552 2 C s 155 4.408153 6 C s 75 -3.751807 3 C pz 159 -3.281905 6 C s 126 2.874333 5 C s 300 -2.819631 11 C s 130 -2.721546 5 C s 157 -2.391472 6 C py 188 -2.390091 7 O s 133 -2.369228 5 C pz Vector 254 Occ=0.000000D+00 E= 2.834820D+00 MO Center= 3.1D-01, 9.5D-01, -3.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 1.179846 8 C py 75 0.943370 3 C pz 152 0.886087 6 C px 220 0.853906 8 C pz 246 0.835375 9 O s 94 -0.776996 4 C px 43 -0.767291 2 C s 271 -0.708607 10 C s 101 -0.677066 4 C s 123 -0.629958 5 C px Vector 255 Occ=0.000000D+00 E= 2.850432D+00 MO Center= 2.9D-01, -8.4D-01, -6.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 2.153703 11 C s 361 -2.052408 16 H s 246 -1.799962 9 O s 43 -1.761239 2 C s 215 -1.758409 8 C py 72 1.518383 3 C s 273 -1.488216 10 C py 159 1.361416 6 C s 242 -1.352902 9 O s 216 -1.305871 8 C pz Vector 256 Occ=0.000000D+00 E= 2.851316D+00 MO Center= -9.7D-02, 8.8D-01, 2.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.583746 10 C s 271 1.035823 10 C s 72 0.903066 3 C s 94 -0.898918 4 C px 246 -0.784701 9 O s 155 -0.756105 6 C s 277 0.688766 10 C py 123 0.669756 5 C px 130 -0.650755 5 C s 43 -0.643336 2 C s Vector 257 Occ=0.000000D+00 E= 2.885722D+00 MO Center= 5.7D-02, -2.5D+00, -8.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 5.195590 16 H s 72 -3.170964 3 C s 267 -2.983923 10 C s 273 2.954057 10 C py 43 2.614752 2 C s 219 2.430764 8 C py 242 2.284244 9 O s 271 2.213830 10 C s 161 -2.131956 6 C py 157 -1.993939 6 C py Vector 258 Occ=0.000000D+00 E= 2.916636D+00 MO Center= -3.6D-02, 1.3D+00, 2.2D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.618832 5 C s 341 5.273260 14 H s 155 -4.787554 6 C s 43 -4.744711 2 C s 70 4.619629 3 C py 97 -4.099326 4 C s 300 3.590081 11 C s 158 -3.444812 6 C pz 184 -3.398766 7 O s 159 3.056447 6 C s Vector 259 Occ=0.000000D+00 E= 2.923536D+00 MO Center= -4.1D-01, 1.6D-01, 6.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 1.890661 8 C py 220 1.062900 8 C pz 43 -1.019524 2 C s 381 -1.021999 18 H s 159 0.951125 6 C s 155 -0.942020 6 C s 210 0.938492 8 C px 246 0.920260 9 O s 65 -0.838247 3 C px 75 0.823744 3 C pz Vector 260 Occ=0.000000D+00 E= 2.962052D+00 MO Center= -6.7D-01, 1.3D+00, 1.3D+00, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.492525 4 C s 10 4.375672 1 O s 331 4.015784 13 H s 71 3.843069 3 C pz 130 3.854218 5 C s 99 -3.711156 4 C py 321 3.341060 12 H s 14 -3.132820 1 O s 126 -3.130637 5 C s 302 -2.910669 11 C py Vector 261 Occ=0.000000D+00 E= 2.987216D+00 MO Center= -1.3D-01, -8.1D-01, 1.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.895914 11 C s 391 3.184874 19 H s 246 -3.102097 9 O s 72 3.001169 3 C s 126 2.858635 5 C s 159 2.794602 6 C s 303 -2.729725 11 C pz 71 2.400129 3 C pz 10 2.346835 1 O s 43 -2.132196 2 C s Vector 262 Occ=0.000000D+00 E= 3.027550D+00 MO Center= -8.0D-02, -6.2D-01, -2.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.673124 9 O s 126 3.263336 5 C s 275 3.203087 10 C s 381 2.996424 18 H s 267 -2.903564 10 C s 391 2.593717 19 H s 97 -2.489643 4 C s 371 2.344636 17 H s 361 2.198331 16 H s 157 -2.150452 6 C py Vector 263 Occ=0.000000D+00 E= 3.048539D+00 MO Center= 6.1D-02, 1.2D-01, -1.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 1.801652 11 C s 10 1.697463 1 O s 213 -1.554058 8 C s 184 1.544103 7 O s 155 1.441444 6 C s 188 -1.255719 7 O s 215 -1.175294 8 C py 57 -1.066875 2 C dyz 70 0.991624 3 C py 303 -0.909138 11 C pz Vector 264 Occ=0.000000D+00 E= 3.085347D+00 MO Center= -4.2D-02, -1.2D-01, -8.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 4.320489 9 O s 300 -3.028114 11 C s 213 2.459845 8 C s 381 2.232819 18 H s 43 1.909280 2 C s 126 -1.759643 5 C s 184 1.688408 7 O s 215 1.629976 8 C py 130 -1.507700 5 C s 331 1.438000 13 H s Vector 265 Occ=0.000000D+00 E= 3.096624D+00 MO Center= -9.3D-02, -5.7D-01, 9.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 8.109002 8 C s 300 -7.170171 11 C s 242 6.980658 9 O s 215 5.528782 8 C py 155 -3.598540 6 C s 271 3.241275 10 C s 302 -3.246323 11 C py 303 2.939244 11 C pz 331 2.878034 13 H s 246 -2.783174 9 O s Vector 266 Occ=0.000000D+00 E= 3.117102D+00 MO Center= -9.1D-02, -4.4D-01, -8.1D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 10.422247 11 C s 213 -7.006875 8 C s 126 -6.105491 5 C s 184 5.997059 7 O s 68 -5.917821 3 C s 155 5.732226 6 C s 215 -5.666772 8 C py 242 -5.318304 9 O s 97 4.027278 4 C s 158 3.441122 6 C pz Vector 267 Occ=0.000000D+00 E= 3.136551D+00 MO Center= 9.2D-02, 4.2D-01, -9.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 1.737253 11 C s 213 -1.276488 8 C s 68 -1.176607 3 C s 97 0.893910 4 C s 242 -0.868735 9 O s 75 0.823324 3 C pz 43 -0.803683 2 C s 65 0.790511 3 C px 381 -0.786878 18 H s 210 0.766910 8 C px Vector 268 Occ=0.000000D+00 E= 3.148015D+00 MO Center= -2.8D-01, -2.4D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -4.428040 8 C s 97 4.227767 4 C s 10 -3.806042 1 O s 68 -3.741168 3 C s 300 3.075779 11 C s 43 -3.005736 2 C s 126 -2.922402 5 C s 271 -2.806371 10 C s 371 2.706479 17 H s 155 2.579206 6 C s Vector 269 Occ=0.000000D+00 E= 3.169545D+00 MO Center= -2.9D-01, -6.4D-01, 9.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.237114 1 O s 97 -3.968506 4 C s 371 2.809363 17 H s 68 2.623883 3 C s 70 2.320893 3 C py 41 -2.144874 2 C py 43 2.032046 2 C s 71 -1.972188 3 C pz 126 1.916482 5 C s 242 1.751398 9 O s Vector 270 Occ=0.000000D+00 E= 3.176157D+00 MO Center= -5.2D-02, -6.1D-01, -3.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.415821 1 O s 381 3.063750 18 H s 97 -3.004392 4 C s 271 -2.465195 10 C s 68 2.409393 3 C s 242 2.333674 9 O s 275 2.094325 10 C s 126 1.768589 5 C s 219 1.654514 8 C py 99 1.599315 4 C py Vector 271 Occ=0.000000D+00 E= 3.225845D+00 MO Center= -2.0D-01, -8.9D-01, -1.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 6.068101 11 C s 213 -4.492839 8 C s 72 -4.383324 3 C s 68 -3.601380 3 C s 271 -3.355528 10 C s 184 -3.076773 7 O s 215 -2.776175 8 C py 43 2.707599 2 C s 155 2.629176 6 C s 391 2.526451 19 H s Vector 272 Occ=0.000000D+00 E= 3.236806D+00 MO Center= -6.5D-01, 1.2D+00, 1.2D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.940789 4 C s 43 -3.045436 2 C s 39 2.963863 2 C s 10 -2.400040 1 O s 68 2.296743 3 C s 321 -2.178270 12 H s 72 2.049053 3 C s 158 1.991273 6 C pz 341 -1.992705 14 H s 129 -1.919637 5 C pz Vector 273 Occ=0.000000D+00 E= 3.262852D+00 MO Center= 9.3D-02, 5.1D-03, -2.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -5.510253 8 C s 184 5.128743 7 O s 300 3.118314 11 C s 10 2.967226 1 O s 126 -2.706338 5 C s 97 2.096736 4 C s 303 -1.975013 11 C pz 188 -1.813266 7 O s 215 -1.813014 8 C py 157 1.746378 6 C py Vector 274 Occ=0.000000D+00 E= 3.271702D+00 MO Center= -4.6D-01, 1.0D+00, 9.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.713002 7 O s 213 -2.123909 8 C s 126 -1.919142 5 C s 97 1.638561 4 C s 300 1.325316 11 C s 157 1.107905 6 C py 216 -1.002142 8 C pz 159 0.935185 6 C s 267 0.934062 10 C s 158 0.882311 6 C pz Vector 275 Occ=0.000000D+00 E= 3.292612D+00 MO Center= 1.6D-01, 3.1D-01, -2.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.433216 3 C s 213 -2.662820 8 C s 43 -2.438338 2 C s 155 -2.320568 6 C s 184 2.310180 7 O s 159 2.086604 6 C s 71 -1.495824 3 C pz 158 1.493226 6 C pz 130 -1.364542 5 C s 99 1.293553 4 C py Vector 276 Occ=0.000000D+00 E= 3.302874D+00 MO Center= 3.3D-02, -1.7D-02, -1.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.287927 7 O s 126 -2.311485 5 C s 43 -2.024828 2 C s 158 1.702615 6 C pz 159 1.589772 6 C s 242 1.412180 9 O s 271 -1.286249 10 C s 156 -1.208761 6 C px 213 -1.169261 8 C s 188 -1.151747 7 O s Vector 277 Occ=0.000000D+00 E= 3.317392D+00 MO Center= -1.0D-01, 8.9D-02, 1.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.335033 5 C s 300 -1.501684 11 C s 391 1.473895 19 H s 157 -1.348473 6 C py 216 1.342564 8 C pz 184 -1.313700 7 O s 213 -1.246815 8 C s 242 1.201112 9 O s 97 -0.982340 4 C s 321 -0.934504 12 H s Vector 278 Occ=0.000000D+00 E= 3.329468D+00 MO Center= -1.7D-01, 2.1D-01, 2.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.353974 5 C s 184 -2.307957 7 O s 10 1.897538 1 O s 72 -1.776050 3 C s 39 -1.748515 2 C s 157 -1.709048 6 C py 271 1.472818 10 C s 300 -1.444119 11 C s 302 1.408466 11 C py 216 1.305998 8 C pz Vector 279 Occ=0.000000D+00 E= 3.339946D+00 MO Center= -7.3D-02, 2.6D-01, 1.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.585573 6 C s 97 2.947185 4 C s 184 2.664995 7 O s 10 2.267064 1 O s 213 -2.044710 8 C s 39 -1.878424 2 C s 126 -1.869596 5 C s 43 -1.840687 2 C s 75 1.697244 3 C pz 130 1.645636 5 C s Vector 280 Occ=0.000000D+00 E= 3.356020D+00 MO Center= 2.0D-02, -4.3D-02, -6.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 4.056415 11 C s 126 -2.612849 5 C s 155 1.755839 6 C s 172 -1.705101 6 C dyy 70 1.647821 3 C py 271 -1.463671 10 C s 122 1.444650 5 C s 229 -1.433841 8 C dxz 85 1.314153 3 C dyy 97 -1.194576 4 C s Vector 281 Occ=0.000000D+00 E= 3.365415D+00 MO Center= 2.1D-02, 5.1D-01, 1.9D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.941913 4 C s 184 5.649643 7 O s 43 -3.020793 2 C s 75 2.958042 3 C pz 159 2.927954 6 C s 68 2.631069 3 C s 70 -2.347183 3 C py 130 2.353165 5 C s 158 2.114699 6 C pz 188 -2.089592 7 O s Vector 282 Occ=0.000000D+00 E= 3.384299D+00 MO Center= 4.9D-02, 1.9D-01, -3.8D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.027585 3 C s 130 -1.854647 5 C s 97 1.504217 4 C s 242 -1.468692 9 O s 184 -1.371903 7 O s 271 1.329035 10 C s 381 -1.085351 18 H s 371 -0.984707 17 H s 74 0.930140 3 C py 213 -0.928864 8 C s Vector 283 Occ=0.000000D+00 E= 3.384689D+00 MO Center= -2.7D-03, 3.7D-02, 1.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 5.486873 11 C s 97 4.545663 4 C s 213 -3.792001 8 C s 126 -3.198009 5 C s 296 -2.634134 11 C s 302 2.568180 11 C py 93 -2.543968 4 C s 215 -2.271246 8 C py 122 1.933830 5 C s 86 -1.783702 3 C dyz Vector 284 Occ=0.000000D+00 E= 3.409451D+00 MO Center= -5.2D-02, -3.5D-01, -4.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 5.802826 11 C s 72 -5.054082 3 C s 130 4.421681 5 C s 126 -2.663016 5 C s 68 2.303642 3 C s 39 -2.046008 2 C s 155 -1.865132 6 C s 216 -1.790107 8 C pz 75 1.722515 3 C pz 70 1.708469 3 C py Vector 285 Occ=0.000000D+00 E= 3.419077D+00 MO Center= -5.6D-02, -4.4D-01, -8.0D-03, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 8.764647 6 C s 126 -8.300197 5 C s 68 -7.765423 3 C s 300 7.095842 11 C s 215 -6.231591 8 C py 72 -5.888074 3 C s 242 -5.292620 9 O s 302 5.118957 11 C py 130 4.839721 5 C s 70 3.415762 3 C py Vector 286 Occ=0.000000D+00 E= 3.454635D+00 MO Center= -4.6D-01, 7.3D-01, 8.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.713664 6 C s 184 1.780931 7 O s 126 -1.683275 5 C s 158 1.301858 6 C pz 215 -1.203149 8 C py 242 -1.166101 9 O s 69 1.118345 3 C px 97 1.007440 4 C s 68 -0.929391 3 C s 156 -0.831983 6 C px Vector 287 Occ=0.000000D+00 E= 3.472814D+00 MO Center= -5.5D-02, -3.4D-01, -7.3D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.288166 5 C s 155 -8.005519 6 C s 97 -7.012910 4 C s 68 5.363705 3 C s 39 -4.290226 2 C s 72 3.238789 3 C s 70 3.216575 3 C py 128 -3.113925 5 C py 157 -3.008317 6 C py 215 2.797197 8 C py Vector 288 Occ=0.000000D+00 E= 3.476626D+00 MO Center= 1.4D-01, -1.5D+00, -7.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 7.548090 9 O s 300 -5.184299 11 C s 271 -4.199612 10 C s 184 -3.995717 7 O s 70 -3.810617 3 C py 43 3.345459 2 C s 39 3.200233 2 C s 97 2.996530 4 C s 274 -2.398447 10 C pz 159 -2.286281 6 C s Vector 289 Occ=0.000000D+00 E= 3.494449D+00 MO Center= 1.1D-01, 1.1D-01, -2.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.512908 3 C s 97 -6.907321 4 C s 126 6.754434 5 C s 130 -6.430320 5 C s 213 4.987629 8 C s 68 4.894859 3 C s 99 3.571724 4 C py 155 -3.183524 6 C s 104 -3.035100 4 C pz 132 -2.587544 5 C py Vector 290 Occ=0.000000D+00 E= 3.497660D+00 MO Center= -5.8D-02, 6.0D-01, 1.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 10.077431 6 C s 213 -8.806317 8 C s 68 -8.733793 3 C s 97 5.407243 4 C s 39 5.171010 2 C s 242 -4.751562 9 O s 126 -4.095549 5 C s 215 -3.954745 8 C py 300 3.719673 11 C s 158 3.517614 6 C pz Vector 291 Occ=0.000000D+00 E= 3.519579D+00 MO Center= -1.5D-02, 6.3D-01, 1.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 6.931499 11 C s 126 -5.701212 5 C s 213 -4.014038 8 C s 70 3.400685 3 C py 144 3.293339 5 C dyz 71 -3.235167 3 C pz 158 3.123119 6 C pz 68 -2.949986 3 C s 129 -2.961095 5 C pz 306 -2.762526 11 C py Vector 292 Occ=0.000000D+00 E= 3.537601D+00 MO Center= -1.9D-01, 8.8D-02, 3.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.856742 3 C s 215 -3.270865 8 C py 43 -2.744627 2 C s 57 -2.424701 2 C dyz 213 -2.408960 8 C s 159 2.142396 6 C s 188 2.062587 7 O s 99 2.051319 4 C py 242 -1.947127 9 O s 158 1.861960 6 C pz Vector 293 Occ=0.000000D+00 E= 3.553976D+00 MO Center= 2.1D-01, -8.8D-01, -6.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -3.162121 8 C s 97 3.012964 4 C s 130 2.464722 5 C s 371 2.171880 17 H s 242 -2.145478 9 O s 43 -2.127534 2 C s 71 2.109734 3 C pz 391 1.915741 19 H s 268 -1.781166 10 C px 303 -1.686004 11 C pz Vector 294 Occ=0.000000D+00 E= 3.564837D+00 MO Center= 1.4D-01, -1.9D+00, -9.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 381 3.489503 18 H s 242 -2.597607 9 O s 268 2.536491 10 C px 371 -2.079803 17 H s 272 2.062165 10 C px 287 -1.859483 10 C dxz 126 -1.728199 5 C s 39 -1.677786 2 C s 70 1.681841 3 C py 130 1.632699 5 C s Vector 295 Occ=0.000000D+00 E= 3.575498D+00 MO Center= 8.7D-02, -1.5D-02, -1.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -4.944581 11 C s 213 4.495980 8 C s 72 3.388065 3 C s 68 3.206264 3 C s 215 2.979605 8 C py 184 -2.833107 7 O s 39 -2.781518 2 C s 216 2.377602 8 C pz 130 -2.014261 5 C s 303 1.917212 11 C pz Vector 296 Occ=0.000000D+00 E= 3.584593D+00 MO Center= 1.6D-01, 6.1D-01, -1.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 1.586870 8 C s 72 1.471072 3 C s 300 -1.440367 11 C s 68 1.122228 3 C s 130 -1.008418 5 C s 170 0.940841 6 C dxy 141 0.909170 5 C dxy 155 -0.884763 6 C s 302 -0.883788 11 C py 70 -0.837531 3 C py Vector 297 Occ=0.000000D+00 E= 3.596889D+00 MO Center= 1.3D-01, -3.3D-01, -2.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.671994 3 C s 213 3.614148 8 C s 215 2.690577 8 C py 130 -2.336614 5 C s 300 -2.342987 11 C s 97 2.207482 4 C s 155 -2.181585 6 C s 39 -1.617205 2 C s 158 -1.601004 6 C pz 159 1.586509 6 C s Vector 298 Occ=0.000000D+00 E= 3.610155D+00 MO Center= 4.1D-02, 5.6D-01, 1.2D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.074548 3 C s 130 -2.517312 5 C s 300 -2.346912 11 C s 68 2.161757 3 C s 213 1.920776 8 C s 74 1.265951 3 C py 391 -1.152644 19 H s 188 1.129275 7 O s 71 -1.080575 3 C pz 303 1.082913 11 C pz Vector 299 Occ=0.000000D+00 E= 3.631244D+00 MO Center= 2.1D-02, 7.9D-02, -4.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 4.944952 9 O s 215 3.483465 8 C py 68 -3.368702 3 C s 213 3.046760 8 C s 97 2.602164 4 C s 99 -2.009173 4 C py 72 1.679945 3 C s 155 -1.620825 6 C s 246 1.593628 9 O s 271 -1.586275 10 C s Vector 300 Occ=0.000000D+00 E= 3.655610D+00 MO Center= -6.0D-02, 7.3D-01, 1.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.672613 4 C s 68 -14.792154 3 C s 300 10.640843 11 C s 126 -9.081900 5 C s 213 -8.773558 8 C s 71 6.958786 3 C pz 99 -6.782188 4 C py 155 6.642854 6 C s 69 -4.304534 3 C px 129 -4.001618 5 C pz Vector 301 Occ=0.000000D+00 E= 3.692984D+00 MO Center= -1.1D-01, -4.1D-01, -1.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -12.539169 11 C s 126 12.370797 5 C s 155 -12.283830 6 C s 213 10.142501 8 C s 97 -8.934657 4 C s 68 8.073536 3 C s 43 6.243164 2 C s 72 -5.840366 3 C s 99 5.190945 4 C py 159 -4.904348 6 C s Vector 302 Occ=0.000000D+00 E= 3.696021D+00 MO Center= -3.8D-03, 1.3D-01, -3.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 5.229922 8 C s 72 4.041327 3 C s 155 -3.775971 6 C s 242 3.488617 9 O s 215 3.077878 8 C py 97 -3.046237 4 C s 68 2.770279 3 C s 130 -2.461415 5 C s 300 -2.373175 11 C s 71 -1.874007 3 C pz Vector 303 Occ=0.000000D+00 E= 3.720841D+00 MO Center= -4.6D-03, -6.4D-01, -3.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.626518 2 C s 242 -4.200506 9 O s 159 -3.067977 6 C s 361 2.724655 16 H s 68 -2.466286 3 C s 215 -2.195725 8 C py 331 -2.134214 13 H s 216 2.040774 8 C pz 172 -1.956793 6 C dyy 209 1.961413 8 C s Vector 304 Occ=0.000000D+00 E= 3.739600D+00 MO Center= 9.1D-02, -3.3D-01, -1.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 9.392564 6 C s 213 -8.972414 8 C s 126 -6.827621 5 C s 97 6.625955 4 C s 300 4.528442 11 C s 68 -3.820349 3 C s 71 3.457577 3 C pz 128 3.214894 5 C py 158 3.148765 6 C pz 99 -2.930376 4 C py Vector 305 Occ=0.000000D+00 E= 3.744367D+00 MO Center= 3.1D-01, -7.7D-01, -6.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -2.253609 10 C s 213 2.224228 8 C s 72 -2.002898 3 C s 126 1.899759 5 C s 173 -1.907931 6 C dyz 246 -1.745852 9 O s 97 -1.686526 4 C s 155 -1.666741 6 C s 170 1.654247 6 C dxy 39 1.599799 2 C s Vector 306 Occ=0.000000D+00 E= 3.768006D+00 MO Center= 1.6D-01, 3.6D-01, -2.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.438578 3 C dyz 173 -1.315215 6 C dyz 83 1.225535 3 C dxy 155 1.124265 6 C s 318 1.031871 11 C dyz 315 0.995869 11 C dxy 246 -0.947098 9 O s 215 -0.900199 8 C py 229 0.885159 8 C dxz 144 -0.878861 5 C dyz Vector 307 Occ=0.000000D+00 E= 3.792888D+00 MO Center= 2.2D-01, -5.5D-01, -5.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.819615 4 C s 126 -4.458665 5 C s 155 4.382514 6 C s 68 -3.769581 3 C s 71 3.508778 3 C pz 213 -3.147110 8 C s 128 2.969301 5 C py 300 2.684200 11 C s 99 -2.547326 4 C py 69 -1.987868 3 C px Vector 308 Occ=0.000000D+00 E= 3.848691D+00 MO Center= 2.7D-01, -4.8D-01, -4.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.084739 6 C s 215 -5.622525 8 C py 126 -4.963215 5 C s 158 4.981882 6 C pz 213 -4.497681 8 C s 97 3.964719 4 C s 156 -3.524245 6 C px 184 3.396101 7 O s 242 -2.949564 9 O s 231 2.897373 8 C dyz Vector 309 Occ=0.000000D+00 E= 3.864756D+00 MO Center= 1.7D-01, -2.4D+00, -1.3D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.384056 5 C s 155 -6.947992 6 C s 97 -6.609846 4 C s 68 5.898904 3 C s 213 5.812925 8 C s 300 -4.714219 11 C s 215 2.828589 8 C py 144 -2.754084 5 C dyz 99 2.651226 4 C py 128 -2.472039 5 C py Vector 310 Occ=0.000000D+00 E= 3.877003D+00 MO Center= 9.0D-01, -1.7D-01, -1.4D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.291093 8 C s 43 2.209129 2 C s 97 -2.033057 4 C s 155 -1.973844 6 C s 317 1.876251 11 C dyy 300 -1.742376 11 C s 271 -1.722963 10 C s 209 -1.706697 8 C s 296 1.639251 11 C s 391 -1.589497 19 H s Vector 311 Occ=0.000000D+00 E= 3.880510D+00 MO Center= 7.1D-02, 1.4D-01, -7.0D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -11.663907 8 C s 155 11.537431 6 C s 97 10.451052 4 C s 126 -8.638204 5 C s 68 -7.951006 3 C s 300 7.848929 11 C s 215 -4.507171 8 C py 303 -3.877334 11 C pz 144 3.763948 5 C dyz 318 -3.736678 11 C dyz Vector 312 Occ=0.000000D+00 E= 3.896294D+00 MO Center= -6.0D-01, 7.9D-01, 1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.356472 4 C s 213 -4.150408 8 C s 155 3.409031 6 C s 86 -3.338401 3 C dyz 126 -3.089269 5 C s 39 -2.918016 2 C s 93 -2.563729 4 C s 391 -2.524514 19 H s 143 2.277711 5 C dyy 115 2.050807 4 C dyz Vector 313 Occ=0.000000D+00 E= 3.935856D+00 MO Center= -1.5D+00, 8.5D-01, 2.5D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.628872 8 C s 155 -3.242734 6 C s 68 3.095370 3 C s 300 -2.862362 11 C s 126 2.002808 5 C s 144 -1.526897 5 C dyz 97 -1.392351 4 C s 158 -1.324680 6 C pz 215 1.231658 8 C py 43 -1.171290 2 C s Vector 314 Occ=0.000000D+00 E= 3.944687D+00 MO Center= -3.1D-01, 3.5D-01, 4.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 12.851124 8 C s 155 -12.019888 6 C s 68 11.386341 3 C s 300 -10.494703 11 C s 126 7.171776 5 C s 97 -4.960321 4 C s 144 -4.944585 5 C dyz 43 -4.784323 2 C s 70 -4.701067 3 C py 158 -4.538646 6 C pz Vector 315 Occ=0.000000D+00 E= 3.970421D+00 MO Center= 5.6D-01, 1.9D+00, -7.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -3.004618 6 C s 213 2.954434 8 C s 68 2.912302 3 C s 300 -2.786880 11 C s 126 1.773200 5 C s 70 -1.441557 3 C py 97 -1.438222 4 C s 302 -1.433909 11 C py 215 1.164198 8 C py 158 -1.029546 6 C pz Vector 316 Occ=0.000000D+00 E= 3.983355D+00 MO Center= 9.5D-02, -2.3D+00, -1.1D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 1.676464 11 C s 157 -1.228883 6 C py 70 1.201207 3 C py 68 -1.165630 3 C s 352 -0.936744 15 H s 302 0.910672 11 C py 128 -0.892227 5 C py 115 0.884304 4 C dyz 190 0.865794 7 O py 273 0.737815 10 C py Vector 317 Occ=0.000000D+00 E= 4.001916D+00 MO Center= -4.3D-01, -8.3D-01, 4.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.491811 6 C s 300 3.315145 11 C s 213 -2.992484 8 C s 126 -2.703885 5 C s 68 -2.675318 3 C s 302 2.556384 11 C py 70 2.087547 3 C py 215 -1.919234 8 C py 391 1.754042 19 H s 296 -1.635253 11 C s Vector 318 Occ=0.000000D+00 E= 4.014527D+00 MO Center= -8.8D-02, -1.9D-02, 1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.615110 11 C s 302 3.276802 11 C py 70 2.869856 3 C py 231 2.268044 8 C dyz 331 -2.254988 13 H s 155 2.174469 6 C s 391 2.184714 19 H s 296 -2.167294 11 C s 215 -2.108685 8 C py 316 2.062015 11 C dxz Vector 319 Occ=0.000000D+00 E= 4.023593D+00 MO Center= 2.6D-01, 1.6D+00, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.918456 10 C s 98 -0.687778 4 C px 334 -0.675749 13 H px 115 -0.658003 4 C dyz 337 0.632959 13 H px 344 0.580064 14 H px 347 -0.529659 14 H px 142 -0.513739 5 C dxz 129 0.496815 5 C pz 158 -0.491038 6 C pz Vector 320 Occ=0.000000D+00 E= 4.028656D+00 MO Center= 5.4D-01, -1.1D-01, -9.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.420628 3 C s 43 -4.202268 2 C s 126 3.724817 5 C s 130 -3.635303 5 C s 159 3.577185 6 C s 144 3.019080 5 C dyz 331 -2.821687 13 H s 101 -2.691476 4 C s 86 -2.514503 3 C dyz 318 -2.437733 11 C dyz Vector 321 Occ=0.000000D+00 E= 4.051040D+00 MO Center= 1.7D-01, -1.2D+00, -6.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 5.721655 8 C s 300 -4.284994 11 C s 68 3.398640 3 C s 97 -3.242775 4 C s 184 2.589778 7 O s 341 -2.562660 14 H s 72 2.347166 3 C s 126 2.086320 5 C s 144 -2.034264 5 C dyz 209 -1.946945 8 C s Vector 322 Occ=0.000000D+00 E= 4.089754D+00 MO Center= -1.2D-02, 6.7D-01, 1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.313000 3 C s 97 -12.137678 4 C s 126 9.915551 5 C s 213 8.961290 8 C s 300 -8.721505 11 C s 155 -7.266423 6 C s 93 4.567317 4 C s 341 4.535903 14 H s 114 4.384579 4 C dyy 122 -3.863392 5 C s Vector 323 Occ=0.000000D+00 E= 4.105649D+00 MO Center= -3.3D-01, 2.9D-01, 5.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 6.807907 11 C s 72 6.473723 3 C s 130 -5.192670 5 C s 68 -4.778049 3 C s 296 -3.632501 11 C s 391 3.411183 19 H s 86 3.146348 3 C dyz 318 3.131269 11 C dyz 213 -2.878017 8 C s 317 -2.761577 11 C dyy Vector 324 Occ=0.000000D+00 E= 4.111339D+00 MO Center= 1.3D-01, -8.7D-01, -6.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.193091 5 C s 72 3.849695 3 C s 130 -3.308363 5 C s 300 -3.151833 11 C s 341 2.782347 14 H s 70 -2.714053 3 C py 213 2.625377 8 C s 144 2.439685 5 C dyz 155 -1.963118 6 C s 86 1.865827 3 C dyz Vector 325 Occ=0.000000D+00 E= 4.129617D+00 MO Center= 7.9D-02, -2.2D+00, -1.5D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 -2.260809 4 C dyy 97 2.230933 4 C s 331 2.204895 13 H s 300 -1.730738 11 C s 86 1.595039 3 C dyz 70 -1.428468 3 C py 84 -1.324733 3 C dxz 35 -1.309212 2 C s 93 -1.259540 4 C s 184 1.225928 7 O s Vector 326 Occ=0.000000D+00 E= 4.152390D+00 MO Center= 1.3D-01, -7.1D-01, -7.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.751027 4 C s 68 -4.133140 3 C s 43 -3.577701 2 C s 155 -3.010513 6 C s 213 2.906179 8 C s 72 2.699715 3 C s 271 2.272884 10 C s 300 -2.244482 11 C s 114 -2.185331 4 C dyy 159 2.184875 6 C s Vector 327 Occ=0.000000D+00 E= 4.170368D+00 MO Center= 7.6D-02, 1.6D-01, -2.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 4.643474 4 C dyy 331 -4.643914 13 H s 155 -4.367461 6 C s 72 3.880319 3 C s 300 3.849912 11 C s 68 -3.443033 3 C s 130 -3.386972 5 C s 93 3.048773 4 C s 213 2.782878 8 C s 216 -2.756216 8 C pz Vector 328 Occ=0.000000D+00 E= 4.183216D+00 MO Center= 2.1D-01, -1.5D+00, -7.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -4.119106 5 C s 97 3.842158 4 C s 242 3.137213 9 O s 43 -2.876384 2 C s 114 -2.675481 4 C dyy 72 2.346006 3 C s 87 2.285292 3 C dzz 271 -2.258985 10 C s 159 2.245811 6 C s 68 -2.189038 3 C s Vector 329 Occ=0.000000D+00 E= 4.232776D+00 MO Center= -5.0D-01, 1.0D+00, 9.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.768822 5 C s 97 -6.402280 4 C s 155 -5.839390 6 C s 72 -3.493912 3 C s 122 -3.351264 5 C s 213 2.869209 8 C s 99 2.621496 4 C py 300 -2.599724 11 C s 10 2.545121 1 O s 184 -2.520899 7 O s Vector 330 Occ=0.000000D+00 E= 4.241652D+00 MO Center= 3.0D-01, -1.3D+00, -8.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.922386 4 C s 155 3.790461 6 C s 213 -3.573354 8 C s 271 -3.153213 10 C s 151 -2.988627 6 C s 93 -2.926437 4 C s 126 -2.648155 5 C s 317 -2.509297 11 C dyy 275 -2.489651 10 C s 296 -2.480679 11 C s Vector 331 Occ=0.000000D+00 E= 4.261356D+00 MO Center= 5.2D-01, -3.5D-01, -9.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.626098 4 C s 126 -3.485590 5 C s 302 -2.585684 11 C py 303 -2.448515 11 C pz 122 2.220217 5 C s 300 2.084683 11 C s 216 -1.940531 8 C pz 85 1.870510 3 C dyy 271 1.810578 10 C s 296 -1.709252 11 C s Vector 332 Occ=0.000000D+00 E= 4.290962D+00 MO Center= 1.2D+00, 3.5D-02, -1.7D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.460796 2 C s 130 -5.121284 5 C s 68 -4.633526 3 C s 75 -4.440721 3 C pz 157 4.381991 6 C py 159 -3.685176 6 C s 128 3.607259 5 C py 72 3.026295 3 C s 126 -2.925134 5 C s 133 -2.860875 5 C pz Vector 333 Occ=0.000000D+00 E= 4.318554D+00 MO Center= 2.7D-01, -2.7D-01, -5.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 4.658081 11 C s 296 -4.136840 11 C s 155 3.695201 6 C s 242 -3.379134 9 O s 93 -3.330116 4 C s 230 3.178188 8 C dyy 122 3.110503 5 C s 391 3.117067 19 H s 72 3.004994 3 C s 126 -3.000949 5 C s Vector 334 Occ=0.000000D+00 E= 4.357296D+00 MO Center= 1.5D-01, 1.5D+00, -7.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 6.862346 11 C s 213 -6.084458 8 C s 70 5.623233 3 C py 100 -5.046004 4 C pz 129 -3.521035 5 C pz 128 -3.190839 5 C py 98 3.143650 4 C px 158 2.988442 6 C pz 331 2.972385 13 H s 114 -2.918844 4 C dyy Vector 335 Occ=0.000000D+00 E= 4.391103D+00 MO Center= -2.1D-02, 2.6D-01, 9.7D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 144 5.036319 5 C dyz 341 4.493760 14 H s 126 -4.199649 5 C s 391 4.162839 19 H s 331 -3.914011 13 H s 242 -3.786931 9 O s 213 3.739335 8 C s 72 -3.647491 3 C s 114 3.301848 4 C dyy 318 3.310436 11 C dyz Vector 336 Occ=0.000000D+00 E= 4.434563D+00 MO Center= -1.7D-01, 1.9D-01, 3.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 8.247516 11 C s 70 7.677966 3 C py 68 -7.032478 3 C s 302 6.315591 11 C py 43 -6.046530 2 C s 157 -5.635303 6 C py 159 4.711894 6 C s 86 -4.475678 3 C dyz 100 -4.279993 4 C pz 216 4.097941 8 C pz Vector 337 Occ=0.000000D+00 E= 4.484843D+00 MO Center= -1.7D-01, -2.5D-01, 7.3D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.466843 2 C s 97 -4.149401 4 C s 300 -3.834013 11 C s 126 2.963234 5 C s 72 -2.644863 3 C s 331 2.520451 13 H s 114 -2.280804 4 C dyy 230 2.240075 8 C dyy 157 -2.194420 6 C py 84 -2.110917 3 C dxz Vector 338 Occ=0.000000D+00 E= 4.513531D+00 MO Center= -9.2D-02, -1.5D+00, -4.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 4.913204 8 C pz 157 -4.337035 6 C py 302 4.015061 11 C py 155 3.274919 6 C s 70 3.158781 3 C py 72 -3.075145 3 C s 214 -2.900456 8 C px 303 2.858886 11 C pz 97 -2.480558 4 C s 130 2.327421 5 C s Vector 339 Occ=0.000000D+00 E= 4.611233D+00 MO Center= 2.0D-01, 1.6D-01, -2.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.365183 6 C dyy 232 -5.874389 8 C dzz 122 -5.778442 5 C s 229 5.463247 8 C dxz 85 -5.417879 3 C dyy 296 5.389417 11 C s 93 5.183849 4 C s 209 -5.133098 8 C s 317 4.882672 11 C dyy 155 -4.806256 6 C s Vector 340 Occ=0.000000D+00 E= 4.727258D+00 MO Center= 6.7D-02, 9.6D-01, 5.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.706203 5 C s 300 -3.449710 11 C s 331 -2.978777 13 H s 68 2.398155 3 C s 391 2.278070 19 H s 318 2.190482 11 C dyz 114 2.164528 4 C dyy 215 1.806785 8 C py 103 1.525502 4 C py 338 1.445522 13 H py Vector 341 Occ=0.000000D+00 E= 4.799204D+00 MO Center= -3.7D-01, 7.1D-01, 7.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 144 3.590239 5 C dyz 318 -3.323645 11 C dyz 341 3.172580 14 H s 331 -3.046494 13 H s 114 2.974020 4 C dyy 72 -2.940615 3 C s 126 -2.792129 5 C s 391 -2.444485 19 H s 141 -2.352248 5 C dxy 86 -2.294289 3 C dyz Vector 342 Occ=0.000000D+00 E= 4.966197D+00 MO Center= -3.0D-02, 7.9D-01, 2.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 318 4.104846 11 C dyz 155 -3.067455 6 C s 97 -2.942172 4 C s 86 2.812923 3 C dyz 391 2.752133 19 H s 43 -2.687135 2 C s 315 -2.522241 11 C dxy 172 2.186524 6 C dyy 151 2.114371 6 C s 122 -2.087899 5 C s Vector 343 Occ=0.000000D+00 E= 4.989728D+00 MO Center= -8.4D-01, 8.6D-01, 1.5D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.924546 2 C s 75 -3.016325 3 C pz 130 -2.850353 5 C s 159 -2.386204 6 C s 104 -1.925376 4 C pz 73 1.851340 3 C px 86 1.729668 3 C dyz 67 1.591627 3 C pz 133 -1.500144 5 C pz 72 1.475052 3 C s Vector 344 Occ=0.000000D+00 E= 5.023735D+00 MO Center= -1.3D+00, 2.5D+00, 2.3D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.304146 1 O px 3 -1.054502 1 O px 11 -0.868893 1 O px 9 0.819200 1 O pz 5 -0.662211 1 O pz 271 -0.585915 10 C s 13 -0.553691 1 O pz 15 0.470375 1 O px 44 -0.359896 2 C px 17 0.310403 1 O pz Vector 345 Occ=0.000000D+00 E= 5.036154D+00 MO Center= 4.7D-01, -1.8D+00, -1.6D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.115048 2 C s 75 -1.049353 3 C pz 271 1.001602 10 C s 220 -0.953945 8 C pz 281 -0.956408 10 C dxz 268 0.888786 10 C px 159 -0.882784 6 C s 162 0.840734 6 C pz 307 0.825808 11 C pz 181 -0.742370 7 O px Vector 346 Occ=0.000000D+00 E= 5.057345D+00 MO Center= 8.5D-01, -2.0D+00, -1.8D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.508211 5 C s 271 1.499381 10 C s 43 1.227909 2 C s 75 -1.105046 3 C pz 268 -1.076846 10 C px 159 -1.036983 6 C s 157 -1.026846 6 C py 219 -0.952308 8 C py 281 0.921840 10 C dxz 97 -0.909239 4 C s Vector 347 Occ=0.000000D+00 E= 5.086760D+00 MO Center= 2.0D-01, -1.3D+00, -2.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.010402 6 C s 213 -1.313984 8 C s 239 -1.207312 9 O px 218 1.152420 8 C px 158 1.103208 6 C pz 243 1.060058 9 O px 159 -0.973755 6 C s 212 -0.955278 8 C pz 214 -0.953333 8 C px 86 -0.936040 3 C dyz Vector 348 Occ=0.000000D+00 E= 5.098068D+00 MO Center= 2.7D-01, -3.0D+00, -1.4D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -1.447517 9 O s 130 1.387331 5 C s 72 -1.153623 3 C s 269 1.152692 10 C py 361 1.123267 16 H s 365 0.954574 16 H py 277 -0.924464 10 C py 155 0.912775 6 C s 270 -0.814421 10 C pz 230 0.779161 8 C dyy Vector 349 Occ=0.000000D+00 E= 5.139318D+00 MO Center= -2.4D-01, 6.3D-01, 5.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.166062 3 C s 114 -2.478697 4 C dyy 93 -2.412550 4 C s 130 -2.276035 5 C s 341 -1.877656 14 H s 86 -1.748469 3 C dyz 158 -1.661193 6 C pz 144 -1.603376 5 C dyz 71 -1.435735 3 C pz 331 1.437543 13 H s Vector 350 Occ=0.000000D+00 E= 5.183458D+00 MO Center= 2.5D-01, 6.9D-01, -2.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 -3.129949 4 C dyy 300 -3.024400 11 C s 86 2.964870 3 C dyz 39 2.891260 2 C s 213 2.781966 8 C s 331 2.555713 13 H s 144 -2.482148 5 C dyz 318 2.146220 11 C dyz 97 -2.132344 4 C s 173 -2.083073 6 C dyz Vector 351 Occ=0.000000D+00 E= 5.280865D+00 MO Center= -2.8D-01, 1.1D+00, 6.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.371104 3 C s 300 -2.377593 11 C s 96 2.250403 4 C pz 115 -2.036470 4 C dyz 153 1.738016 6 C py 155 -1.675940 6 C s 86 1.640148 3 C dyz 231 -1.575193 8 C dyz 125 1.551834 5 C pz 124 1.539469 5 C py Vector 352 Occ=0.000000D+00 E= 5.335437D+00 MO Center= -7.1D-01, 1.3D+00, 1.3D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 2.980777 3 C dyz 85 2.630327 3 C dyy 298 -2.486966 11 C py 66 -2.449295 3 C py 97 -2.440743 4 C s 57 2.400249 2 C dyz 317 -2.262383 11 C dyy 43 2.136991 2 C s 296 -1.913502 11 C s 130 -1.816645 5 C s Vector 353 Occ=0.000000D+00 E= 5.546193D+00 MO Center= 1.9D-01, -2.0D+00, -4.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 5.361131 11 C s 157 3.612546 6 C py 68 -3.441794 3 C s 216 -3.328847 8 C pz 126 -2.753150 5 C s 303 -2.475464 11 C pz 155 2.156110 6 C s 128 2.142118 5 C py 231 -2.116999 8 C dyz 214 2.054763 8 C px Vector 354 Occ=0.000000D+00 E= 5.761347D+00 MO Center= 1.2D+00, -6.4D-01, -1.8D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.183744 8 C s 300 -3.573166 11 C s 215 3.000600 8 C py 158 -2.608506 6 C pz 126 2.167016 5 C s 341 -2.141018 14 H s 155 -1.947615 6 C s 171 1.943129 6 C dxz 142 -1.812204 5 C dxz 182 1.817758 7 O py Vector 355 Occ=0.000000D+00 E= 6.002313D+00 MO Center= 3.7D-01, -1.7D+00, -5.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.166140 6 C s 300 5.046369 11 C s 215 -4.986325 8 C py 213 -4.798784 8 C s 68 -3.906324 3 C s 126 -3.705205 5 C s 158 3.196191 6 C pz 302 3.016142 11 C py 72 -2.578439 3 C s 318 -2.281686 11 C dyz Vector 356 Occ=0.000000D+00 E= 6.226508D+00 MO Center= 9.3D-01, -2.9D-01, -1.3D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.586806 5 C s 213 4.192458 8 C s 300 -4.130187 11 C s 72 3.596919 3 C s 173 -3.185557 6 C dyz 144 -2.861906 5 C dyz 130 -2.840358 5 C s 155 -2.823492 6 C s 68 2.562369 3 C s 157 -2.438606 6 C py Vector 357 Occ=0.000000D+00 E= 6.295547D+00 MO Center= -1.0D+00, 2.0D+00, 1.9D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.081930 4 C s 56 -2.533438 2 C dyy 37 -2.491820 2 C py 126 -2.338590 5 C s 35 -2.238057 2 C s 85 2.233904 3 C dyy 8 -2.193491 1 O py 86 -1.935073 3 C dyz 173 1.705083 6 C dyz 68 -1.688399 3 C s Vector 358 Occ=0.000000D+00 E= 6.781934D+00 MO Center= -1.4D+00, 2.7D+00, 2.5D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.859961 1 O dxx 20 -0.847794 1 O dxz 23 -0.847679 1 O dzz 24 -0.446561 1 O dxx 26 0.440728 1 O dxz 29 0.440900 1 O dzz 19 0.374263 1 O dxy 22 0.289553 1 O dyz 53 0.220604 2 C dxx 55 -0.217390 2 C dxz Vector 359 Occ=0.000000D+00 E= 6.862360D+00 MO Center= -1.4D+00, 2.7D+00, 2.5D+00, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.654774 1 O dxz 126 -1.296538 5 C s 97 1.258798 4 C s 130 -1.069112 5 C s 321 1.048788 12 H s 26 -0.945970 1 O dxz 72 0.858869 3 C s 43 0.821470 2 C s 55 0.820569 2 C dxz 41 0.784404 2 C py Vector 360 Occ=0.000000D+00 E= 6.900021D+00 MO Center= 1.4D+00, -7.4D-01, -2.0D+00, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 1.601153 7 O dxy 271 1.201059 10 C s 196 1.072209 7 O dyz 199 -0.998147 7 O dxy 202 -0.651758 7 O dyz 246 -0.496006 9 O s 219 -0.436923 8 C py 75 -0.409447 3 C pz 251 0.379123 9 O dxy 43 0.374991 2 C s Vector 361 Occ=0.000000D+00 E= 6.936663D+00 MO Center= 1.3D+00, -8.6D-01, -1.9D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.965881 10 C s 197 -0.882202 7 O dzz 300 -0.886264 11 C s 192 0.825538 7 O dxx 242 -0.739026 9 O s 194 -0.676256 7 O dxz 203 0.608697 7 O dzz 216 0.592088 8 C pz 273 0.544064 10 C py 251 -0.530426 9 O dxy Vector 362 Occ=0.000000D+00 E= 6.997897D+00 MO Center= -1.4D+00, 2.7D+00, 2.5D+00, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.668585 1 O dxy 25 -1.177498 1 O dxy 22 1.009731 1 O dyz 28 -0.711811 1 O dyz 54 -0.650138 2 C dxy 11 0.392979 1 O px 57 -0.393326 2 C dyz 20 0.266162 1 O dxz 83 0.264155 3 C dxy 13 0.241309 1 O pz Vector 363 Occ=0.000000D+00 E= 7.023860D+00 MO Center= 3.4D-01, -2.0D+00, -5.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.003596 9 O s 155 -1.379959 6 C s 215 1.141090 8 C py 252 -1.088502 9 O dxz 230 -1.012718 8 C dyy 216 -0.975571 8 C pz 251 0.873768 9 O dxy 391 -0.821456 19 H s 302 -0.788413 11 C py 258 0.749219 9 O dxz Vector 364 Occ=0.000000D+00 E= 7.094889D+00 MO Center= 1.7D-01, -2.3D+00, -2.8D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 1.501892 9 O dxz 251 1.223154 9 O dxy 229 1.167076 8 C dxz 258 -1.121970 9 O dxz 257 -0.936469 9 O dxy 232 -0.912457 8 C dzz 172 0.876233 6 C dyy 209 -0.822362 8 C s 70 0.803650 3 C py 318 0.724682 11 C dyz Vector 365 Occ=0.000000D+00 E= 7.123462D+00 MO Center= 1.7D-01, -2.2D+00, -2.7D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.776830 9 O s 300 -2.861015 11 C s 296 1.523292 11 C s 215 1.356549 8 C py 245 -1.322107 9 O pz 209 -1.289502 8 C s 231 -1.222591 8 C dyz 68 1.189706 3 C s 232 -1.173549 8 C dzz 251 -1.104945 9 O dxy Vector 366 Occ=0.000000D+00 E= 7.251802D+00 MO Center= -5.2D-01, 1.6D+00, 1.1D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.827067 3 C s 130 -2.439798 5 C s 184 2.278674 7 O s 57 -2.119221 2 C dyz 213 -1.495703 8 C s 54 1.307607 2 C dxy 186 1.274105 7 O py 104 -1.092146 4 C pz 22 1.081860 1 O dyz 28 -1.012244 1 O dyz Vector 367 Occ=0.000000D+00 E= 7.275546D+00 MO Center= 5.5D-02, 8.7D-01, 1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.520505 7 O s 10 -2.885197 1 O s 213 -2.084280 8 C s 186 1.782479 7 O py 43 -1.690341 2 C s 158 1.556191 6 C pz 56 1.515183 2 C dyy 12 1.495045 1 O py 351 -1.394862 15 H s 58 1.190087 2 C dzz Vector 368 Occ=0.000000D+00 E= 7.306529D+00 MO Center= -8.9D-01, 2.1D+00, 1.7D+00, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.967150 1 O s 213 -3.668713 8 C s 300 3.582302 11 C s 184 2.516806 7 O s 56 -2.321294 2 C dyy 12 -2.111052 1 O py 321 1.870766 12 H s 72 1.853799 3 C s 97 1.812270 4 C s 41 -1.750827 2 C py Vector 369 Occ=0.000000D+00 E= 7.391108D+00 MO Center= 1.3D+00, -7.9D-01, -1.9D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.162079 7 O s 126 -4.248804 5 C s 213 -3.242335 8 C s 72 2.842692 3 C s 158 2.710041 6 C pz 97 2.688036 4 C s 151 -2.646241 6 C s 155 2.541199 6 C s 172 -2.291436 6 C dyy 122 2.266446 5 C s Vector 370 Occ=0.000000D+00 E= 7.472882D+00 MO Center= 7.3D-01, -1.6D+00, -1.1D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.747377 9 O s 213 2.112826 8 C s 184 -2.034632 7 O s 155 -1.938931 6 C s 351 1.896756 15 H s 209 -1.705341 8 C s 188 1.430112 7 O s 215 1.386895 8 C py 231 1.317984 8 C dyz 151 1.218669 6 C s Vector 371 Occ=0.000000D+00 E= 7.523020D+00 MO Center= 7.6D-01, -1.5D+00, -1.1D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.338696 5 C s 157 -2.302951 6 C py 231 1.753329 8 C dyz 242 1.749116 9 O s 260 1.641564 9 O dyz 216 1.410674 8 C pz 254 -1.397062 9 O dyz 202 -1.332575 7 O dyz 151 1.322861 6 C s 187 -1.323105 7 O pz Vector 372 Occ=0.000000D+00 E= 7.570649D+00 MO Center= 4.5D-01, -2.0D+00, -6.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.939082 6 C s 215 -4.606199 8 C py 126 -4.347972 5 C s 242 -4.299392 9 O s 213 -4.148111 8 C s 300 3.642382 11 C s 184 3.596654 7 O s 158 3.105960 6 C pz 244 -2.985756 9 O py 230 2.649631 8 C dyy Vector 373 Occ=0.000000D+00 E= 8.582781D+00 MO Center= 8.9D-02, 5.8D-01, -1.9D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 3.458639 4 C s 296 3.226588 11 C s 122 3.091314 5 C s 64 2.791018 3 C s 151 2.784431 6 C s 155 2.662600 6 C s 68 2.381305 3 C s 213 2.303931 8 C s 209 2.120448 8 C s 97 1.958015 4 C s Vector 374 Occ=0.000000D+00 E= 8.704328D+00 MO Center= 8.8D-02, 3.1D-01, -2.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.116914 8 C s 296 3.651765 11 C s 122 -3.367661 5 C s 209 3.326375 8 C s 93 -3.252202 4 C s 97 -2.683949 4 C s 126 -2.068878 5 C s 230 -1.848392 8 C dyy 221 -1.771399 8 C dxx 224 -1.766906 8 C dyy Vector 375 Occ=0.000000D+00 E= 8.710979D+00 MO Center= 7.1D-02, 4.2D-01, 2.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.610711 6 C s 64 -3.751621 3 C s 68 -3.605471 3 C s 151 3.540413 6 C s 72 3.377906 3 C s 122 2.542110 5 C s 130 -2.466765 5 C s 296 -2.249946 11 C s 209 2.158309 8 C s 172 -1.982933 6 C dyy Vector 376 Occ=0.000000D+00 E= 8.822345D+00 MO Center= 1.8D-01, -2.9D+00, -1.4D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.582592 10 C s 267 5.526163 10 C s 279 -3.138416 10 C dxx 282 -3.129156 10 C dyy 284 -3.143239 10 C dzz 288 -3.047671 10 C dyy 285 -3.007786 10 C dxx 290 -2.967511 10 C dzz 263 -1.775521 10 C s 72 -1.721465 3 C s Vector 377 Occ=0.000000D+00 E= 8.832067D+00 MO Center= -1.0D+00, 1.3D+00, 1.9D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.810461 2 C s 35 5.727065 2 C s 72 -4.998601 3 C s 43 3.030304 2 C s 50 -2.889383 2 C dyy 47 -2.836144 2 C dxx 52 -2.822762 2 C dzz 159 -2.792903 6 C s 130 2.727928 5 C s 56 -2.648386 2 C dyy Vector 378 Occ=0.000000D+00 E= 8.926576D+00 MO Center= 6.6D-02, 2.9D-01, 7.6D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 6.746766 8 C s 155 -5.977124 6 C s 97 4.438768 4 C s 43 -3.295537 2 C s 93 2.987105 4 C s 68 -2.960841 3 C s 72 2.930766 3 C s 209 2.826315 8 C s 159 2.432951 6 C s 64 -2.394096 3 C s Vector 379 Occ=0.000000D+00 E= 8.949066D+00 MO Center= 1.2D-01, 6.1D-01, -5.7D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.385585 5 C s 72 5.660658 3 C s 300 4.961523 11 C s 155 -4.246613 6 C s 68 -3.945358 3 C s 130 -3.611464 5 C s 122 3.254017 5 C s 296 2.740159 11 C s 39 2.655473 2 C s 97 -2.530099 4 C s Vector 380 Occ=0.000000D+00 E= 9.065769D+00 MO Center= -3.3D-02, 5.3D-01, 1.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.948800 3 C s 300 -7.722024 11 C s 213 7.653734 8 C s 97 -7.404666 4 C s 126 7.091259 5 C s 155 -6.851512 6 C s 72 -3.855681 3 C s 130 2.363791 5 C s 64 2.243094 3 C s 93 -2.183669 4 C s Vector 381 Occ=0.000000D+00 E= 1.772628D+01 MO Center= -1.4D+00, 2.7D+00, 2.5D+00, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.663890 1 O s 10 6.774016 1 O s 18 -3.312372 1 O dxx 21 -3.315594 1 O dyy 23 -3.310743 1 O dzz 24 -2.757505 1 O dxx 29 -2.759460 1 O dzz 27 -2.662982 1 O dyy 2 -1.990014 1 O s 43 1.966421 2 C s Vector 382 Occ=0.000000D+00 E= 1.781032D+01 MO Center= 9.8D-01, -1.3D+00, -1.4D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 6.089362 7 O s 184 4.929903 7 O s 238 4.583694 9 O s 242 4.451363 9 O s 192 -2.639347 7 O dxx 195 -2.629069 7 O dyy 197 -2.631711 7 O dzz 188 -2.462880 7 O s 201 -2.212005 7 O dyy 203 -2.212432 7 O dzz Vector 383 Occ=0.000000D+00 E= 1.792620D+01 MO Center= 6.3D-01, -1.7D+00, -9.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 6.701996 9 O s 238 5.845497 9 O s 184 -5.261443 7 O s 155 -5.096614 6 C s 213 4.671100 8 C s 180 -4.468110 7 O s 215 3.571390 8 C py 126 3.339713 5 C s 300 -3.230242 11 C s 158 -2.638229 6 C pz Vector 384 Occ=0.000000D+00 E= 3.484412D+01 MO Center= -7.4D-05, 7.5D-01, 1.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.719835 5 C s 72 -3.262341 3 C s 122 3.094546 5 C s 213 3.054184 8 C s 93 3.017263 4 C s 296 2.957690 11 C s 39 2.593125 2 C s 35 2.502277 2 C s 118 -2.407232 5 C s 300 2.268713 11 C s Vector 385 Occ=0.000000D+00 E= 3.534970D+01 MO Center= 2.1D-01, -2.9D+00, -1.4D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 11.487792 10 C s 267 4.849963 10 C s 263 -4.473001 10 C s 288 -3.335409 10 C dyy 285 -3.240475 10 C dxx 290 -3.171451 10 C dzz 279 -2.747999 10 C dxx 282 -2.735680 10 C dyy 284 -2.737670 10 C dzz 262 2.506281 10 C s Vector 386 Occ=0.000000D+00 E= 3.562150D+01 MO Center= -8.8D-01, 1.2D+00, 1.6D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.140715 2 C s 35 5.102984 2 C s 72 -4.253510 3 C s 31 -4.078664 2 C s 155 -3.748276 6 C s 56 -2.846026 2 C dyy 53 -2.696185 2 C dxx 130 2.693700 5 C s 58 -2.657723 2 C dzz 68 -2.609168 3 C s Vector 387 Occ=0.000000D+00 E= 3.588252D+01 MO Center= -1.6D-01, 9.7D-01, 4.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.479499 4 C s 93 4.560186 4 C s 300 -4.184655 11 C s 89 -3.554077 4 C s 296 -3.362026 11 C s 126 -2.857931 5 C s 114 -2.757010 4 C dyy 292 2.747548 11 C s 213 2.381007 8 C s 43 -2.275948 2 C s Vector 388 Occ=0.000000D+00 E= 3.599833D+01 MO Center= 1.3D-01, 7.9D-01, -5.8D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.628199 3 C s 68 -7.186330 3 C s 126 5.618133 5 C s 130 -5.267846 5 C s 300 4.394125 11 C s 155 -3.892815 6 C s 64 -3.395823 3 C s 122 3.389407 5 C s 43 -3.331606 2 C s 159 3.139215 6 C s Vector 389 Occ=0.000000D+00 E= 3.607917D+01 MO Center= 1.1D-01, -1.7D-01, -9.4D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 7.687048 8 C s 155 -6.390314 6 C s 72 6.238065 3 C s 43 -3.883678 2 C s 296 3.524348 11 C s 130 -3.376335 5 C s 159 3.221030 6 C s 209 3.126052 8 C s 205 -2.916620 8 C s 122 -2.895340 5 C s Vector 390 Occ=0.000000D+00 E= 3.628513D+01 MO Center= 4.1D-02, 3.9D-01, 6.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -5.070943 6 C s 68 4.734603 3 C s 151 -3.976088 6 C s 64 3.767910 3 C s 147 2.836833 6 C s 60 -2.652535 3 C s 209 -2.572708 8 C s 93 2.502226 4 C s 39 -2.022172 2 C s 85 -1.942355 3 C dyy Vector 391 Occ=0.000000D+00 E= 3.672409D+01 MO Center= 8.6D-02, 1.4D-01, -3.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 5.482909 8 C s 300 -4.339492 11 C s 155 -4.248850 6 C s 126 3.730646 5 C s 209 3.479180 8 C s 296 -3.484849 11 C s 93 -3.192165 4 C s 122 3.152879 5 C s 97 -3.121498 4 C s 68 2.846744 3 C s Vector 392 Occ=0.000000D+00 E= 6.706678D+01 MO Center= -1.4D+00, 2.7D+00, 2.5D+00, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.722373 1 O s 6 5.233213 1 O s 2 -4.333260 1 O s 1 2.710463 1 O s 24 -2.488538 1 O dxx 29 -2.492513 1 O dzz 27 -2.437037 1 O dyy 18 -2.343499 1 O dxx 21 -2.345739 1 O dyy 23 -2.341917 1 O dzz Vector 393 Occ=0.000000D+00 E= 6.771528D+01 MO Center= 1.0D+00, -1.2D+00, -1.5D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.167986 7 O s 242 4.366022 9 O s 180 4.314689 7 O s 176 -3.547518 7 O s 238 3.051542 9 O s 188 -2.743475 7 O s 234 -2.579170 9 O s 175 2.201338 7 O s 201 -2.092362 7 O dyy 203 -2.100942 7 O dzz Vector 394 Occ=0.000000D+00 E= 6.844738D+01 MO Center= 6.0D-01, -1.8D+00, -8.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 7.118225 9 O s 155 -5.855867 6 C s 213 5.424327 8 C s 184 -5.387195 7 O s 238 4.148799 9 O s 215 4.076483 8 C py 126 3.883398 5 C s 300 -3.878281 11 C s 234 -3.594484 9 O s 158 -2.980794 6 C pz Final MO vectors ---------------- global array: alpha evecs[1:399,1:399], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.00001 0.00000 0.55266 -0.00010 0.00000 0.00000 2 -0.00000 -0.00000 0.46341 -0.00018 -0.00001 -0.00003 3 0.00000 0.00000 0.00017 0.00004 0.00001 0.00001 4 -0.00001 0.00001 -0.00144 -0.00034 -0.00001 -0.00001 5 -0.00001 -0.00000 -0.00034 -0.00008 -0.00002 -0.00002 6 -0.00013 -0.00001 0.02147 0.00106 0.00003 -0.00012 7 -0.00002 -0.00001 -0.00016 -0.00013 -0.00004 -0.00005 8 0.00003 -0.00004 0.00111 0.00121 0.00002 0.00004 9 0.00003 0.00002 0.00031 0.00028 0.00007 0.00007 10 0.00059 0.00067 0.03736 -0.00559 -0.00101 0.00243 11 0.00006 0.00012 0.00033 -0.00014 -0.00016 0.00000 12 -0.00020 -0.00045 -0.00210 0.00373 0.00060 -0.00094 13 -0.00013 -0.00025 -0.00063 0.00042 0.00029 -0.00002 14 0.00011 -0.00071 -0.01158 -0.01175 0.00215 0.00083 15 -0.00001 -0.00010 -0.00023 -0.00058 0.00037 0.00027 16 0.00010 0.00059 0.00059 0.00292 -0.00107 -0.00005 17 0.00008 0.00030 0.00038 0.00111 -0.00061 -0.00045 18 -0.00000 0.00000 -0.00696 -0.00016 -0.00001 -0.00002 19 0.00000 0.00001 -0.00005 -0.00005 -0.00001 -0.00001 20 0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00002 21 -0.00001 -0.00001 -0.00675 0.00019 0.00000 -0.00004 22 -0.00001 -0.00001 0.00010 0.00011 0.00002 0.00001 23 -0.00001 0.00000 -0.00696 -0.00014 -0.00000 -0.00001 24 -0.00009 -0.00003 -0.01301 0.00089 0.00002 -0.00016 25 -0.00001 -0.00003 0.00005 0.00048 0.00008 0.00009 26 -0.00002 -0.00002 -0.00000 0.00021 0.00015 0.00013 27 -0.00007 0.00006 -0.01317 -0.00202 0.00001 -0.00014 28 0.00003 0.00006 -0.00010 -0.00109 -0.00014 -0.00016 29 -0.00008 -0.00002 -0.01301 0.00075 -0.00007 -0.00023 30 0.00000 0.00000 0.00004 0.56519 -0.00013 0.00007 31 -0.00000 -0.00002 -0.00019 0.45310 -0.00015 0.00015 32 0.00000 -0.00001 -0.00003 -0.00018 -0.00004 0.00004 33 -0.00000 -0.00000 0.00024 0.00062 0.00005 -0.00014 34 -0.00001 0.00000 0.00006 0.00031 0.00006 -0.00007 35 -0.00030 -0.00031 0.00059 0.03478 0.00452 -0.00162 36 -0.00003 0.00009 0.00004 0.00158 0.00035 -0.00025 37 0.00002 -0.00009 0.00042 0.00090 -0.00049 0.00072 38 0.00008 -0.00012 -0.00005 -0.00250 -0.00059 0.00044 39 -0.00170 -0.00063 -0.00228 0.05989 -0.00860 -0.00372 40 -0.00030 -0.00025 -0.00037 -0.00018 -0.00047 -0.00114 41 0.00000 0.00093 -0.00661 0.00425 -0.00037 -0.00050 42 0.00046 0.00048 0.00029 0.00048 0.00071 0.00173 43 -0.00622 -0.00265 0.01241 0.02187 0.02551 -0.00812 44 -0.00071 0.00032 0.00023 0.00226 0.00307 -0.00093 45 -0.00017 -0.00049 0.00136 -0.00022 0.00013 0.00147 46 0.00105 -0.00078 -0.00019 -0.00377 -0.00523 0.00136 47 -0.00001 -0.00002 -0.00022 -0.01263 0.00002 0.00009 48 -0.00000 -0.00002 0.00004 -0.00036 -0.00002 0.00000 49 0.00001 -0.00004 -0.00012 -0.00091 -0.00001 0.00007 50 -0.00001 -0.00003 -0.00030 -0.01104 -0.00001 0.00008 51 -0.00000 0.00003 -0.00007 0.00077 0.00003 -0.00000 52 -0.00002 0.00001 -0.00016 -0.01214 0.00003 0.00005 53 -0.00015 -0.00013 -0.00077 -0.01857 0.00198 -0.00058 54 0.00003 0.00008 -0.00022 -0.00117 0.00045 0.00100 55 -0.00006 0.00023 0.00022 -0.00175 -0.00100 -0.00011 56 -0.00009 -0.00065 0.00057 -0.01802 0.00282 -0.00153 57 -0.00003 -0.00019 0.00048 0.00200 -0.00063 -0.00172 58 -0.00012 -0.00026 -0.00087 -0.01762 0.00248 -0.00055 59 -0.00000 0.00001 0.00001 0.00113 -0.00012 -0.00008 60 0.00001 -0.00004 -0.00003 0.00095 0.00009 0.00005 61 0.00001 -0.00001 -0.00000 -0.00017 0.00010 0.00000 62 -0.00001 0.00007 0.00002 0.00013 -0.00011 -0.00017 63 -0.00001 0.00002 0.00001 0.00028 -0.00016 -0.00002 64 -0.00049 0.00062 -0.00085 0.00245 -0.00909 0.00147 65 -0.00007 0.00006 -0.00006 0.00046 -0.00083 -0.00012 66 0.00008 -0.00066 0.00010 -0.00036 0.00104 0.00156 67 0.00012 -0.00018 0.00010 -0.00078 0.00140 0.00028 68 -0.00678 0.01649 0.00362 -0.01753 0.01579 -0.00280 69 -0.00248 0.00062 0.00035 -0.00576 -0.00031 -0.00396 70 0.00221 -0.00670 0.00650 0.00166 0.00160 0.00138 71 0.00426 -0.00169 -0.00019 0.00946 0.00047 0.00648 72 -0.00280 0.01854 -0.01185 -0.04514 -0.02158 0.00076 73 -0.00300 0.00133 -0.00045 0.00290 0.00688 -0.00161 74 -0.00017 0.00717 -0.00126 -0.01311 -0.01219 -0.00176 75 0.00486 -0.00149 0.00041 -0.00518 -0.01145 0.00329 76 -0.00002 -0.00002 -0.00002 0.00005 0.00006 0.00014 77 0.00002 -0.00006 -0.00003 -0.00012 -0.00006 -0.00005 78 -0.00000 0.00001 -0.00006 -0.00014 -0.00009 0.00021 79 0.00003 -0.00002 0.00001 -0.00001 0.00002 -0.00014 80 -0.00004 0.00007 0.00005 0.00019 0.00009 0.00003 81 -0.00001 -0.00001 0.00002 0.00013 0.00011 0.00003 82 0.00003 -0.00014 -0.00073 -0.00057 -0.00366 0.00106 83 -0.00048 0.00068 0.00062 0.00698 0.00060 0.00292 84 0.00014 -0.00023 0.00112 0.00926 0.00310 -0.00282 85 -0.00094 0.00129 -0.00068 0.00458 -0.00589 0.00171 86 0.00066 -0.00072 -0.00105 -0.01104 -0.00118 -0.00444 87 -0.00006 -0.00006 -0.00135 -0.00570 -0.00522 0.00234 88 0.00001 -0.00001 0.00002 -0.00004 -0.00005 -0.00016 89 -0.00005 0.00002 -0.00008 0.00003 0.00004 0.00009 90 -0.00002 0.00000 0.00003 -0.00009 0.00009 -0.00000 91 0.00005 -0.00002 -0.00005 -0.00004 -0.00014 -0.00010 92 0.00005 0.00000 -0.00004 0.00014 -0.00016 -0.00001 93 0.00145 -0.00013 0.00098 0.00282 0.00437 -0.00942 94 0.00022 0.00003 -0.00017 0.00066 -0.00087 -0.00000 95 -0.00033 0.00017 0.00040 0.00136 0.00168 0.00072 96 -0.00039 -0.00008 0.00029 -0.00103 0.00150 0.00008 97 0.01316 -0.00892 -0.00380 0.01050 -0.00580 0.01652 98 0.00166 -0.00140 0.00118 -0.00027 0.00120 0.00047 99 -0.00507 0.00415 0.00108 -0.00542 0.00424 -0.00453 100 -0.00305 0.00260 -0.00184 0.00017 -0.00170 -0.00102 101 -0.00133 -0.00400 0.00523 0.01918 0.01470 0.00033 102 -0.00317 0.00483 -0.00198 -0.00704 0.00102 -0.00076 103 -0.00317 0.00009 0.00191 -0.00335 0.00082 -0.00214 104 0.00490 -0.00796 0.00339 0.01100 -0.00159 0.00092 105 -0.00002 0.00002 -0.00007 0.00016 0.00012 0.00003 106 -0.00003 0.00000 0.00001 0.00002 0.00007 -0.00003 107 0.00002 -0.00003 -0.00008 0.00023 0.00029 0.00009 108 -0.00002 -0.00001 -0.00011 -0.00023 -0.00004 0.00012 109 0.00004 0.00002 -0.00002 -0.00007 -0.00012 0.00005 110 -0.00003 0.00004 -0.00003 0.00005 -0.00003 -0.00001 111 0.00050 -0.00011 -0.00003 -0.00099 0.00195 -0.00329 112 -0.00000 -0.00006 -0.00013 -0.00132 0.00183 -0.00012 113 -0.00119 0.00091 0.00092 0.00229 -0.00270 0.00191 114 0.00077 0.00054 0.00165 0.01170 0.00514 -0.00604 115 0.00016 0.00003 0.00037 0.00339 -0.00263 -0.00021 116 0.00115 -0.00058 -0.00048 -0.00205 0.00317 -0.00431 117 0.00001 0.00000 0.00000 -0.00005 0.00209 -0.00013 118 -0.00003 -0.00001 -0.00002 0.00008 0.00175 -0.00003 119 0.00000 0.00002 0.00001 -0.00008 0.00002 -0.00007 120 0.00000 0.00006 -0.00003 -0.00002 -0.00038 -0.00021 121 0.00000 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0.949792 0.474896 0.474896 0.000000 1 0 1 0 -1.157163 -0.578581 -0.578581 0.000000 1 0 0 1 -2.229343 -1.114671 -1.114671 0.000000 2 2 0 0 -47.612070 -136.181941 -136.181941 224.751811 2 1 1 0 7.725754 99.955381 99.955381 -192.185007 2 1 0 1 -2.141358 181.326230 181.326230 -364.793817 2 0 2 0 -54.672192 -501.515076 -501.515076 948.357960 2 0 1 1 -9.177647 -240.539744 -240.539744 471.901842 2 0 0 2 -45.476386 -354.801970 -354.801970 664.127555 Task times cpu: 1146.5s wall: 1151.4s 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-C8H8O3-97106.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 40 is plotted max element 0.25834895203679009 Task times cpu: 2.1s wall: 2.1s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-C8H8O3-97106.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 41 is plotted max element 0.27206556578358632 Task times cpu: 2.1s wall: 2.1s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 441 441 6.84e+04 2835 4.61e+04 0 0 1.11e+04 number of processes/call 1.16e+00 3.06e+00 1.05e+00 0.00e+00 0.00e+00 bytes total: 5.71e+08 1.16e+08 2.84e+08 0.00e+00 0.00e+00 8.89e+04 bytes remote: 3.24e+08 9.60e+07 1.10e+08 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 4545440 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 53 current total bytes 0 0 maximum total bytes 1465328 49379704 maximum total K-bytes 1466 49380 maximum total M-bytes 2 50 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 1150.8s wall: 1155.9s # MYMACHINENAME: Eric Bylaska - arrow1.emsl.pnl.gov :MYMACHINENAME