Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=60627 datafilename=mo_orbital_nwchemarrows-2021-7-23-5-52-125941.out-158614-2021-7-23-6:37:32 argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2021-7-23-5-52-125941.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS0 scratch_dir /home/bylaska/Projects/Work/RUNARROWS0 ######################### START NWCHEM INPUT DECK - NWJOB 125941 ######################## # # NWChemJobId: 60fa2c1351558d90da253733 # # NWChem Input Generation (tnt_submit5) - The current time is Thu Jul 22 19:40:14 2021 # - adding tag homolumoresubmitjob:60627:homolumoresubmitjob osmiles:COc1c[c]ccc1O:osmiles to input deck. # # - pubchem_synonyms = ['guaiacol', '2-Methoxyphenol', '90-05-1', 'o-Methoxyphenol', '2-Hydroxyanisole', 'Phenol, 2-methoxy-', 'Pyrocatechol monomethyl ether', 'Methylcatechol', 'Guaiastil', 'Anastil', 'Guaicol', '1-Hydroxy-2-methoxybenzene', 'Pyroguaiac # # - queue_number = 125941 # - mformula = C7H7O2 # - name = /srv/arrows/Projects/Work/homolumo-60627.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{-1} basisHZ{default} property{mo_coefficients} # - smiles = COc1c[c]ccc1O # - csmiles = COc1c[c]ccc1O # - InChI = InChI=1S/C7H7O2/c1-9-7-5-3-2-4-6(7)8/h2,4-5,8H,1H3 # - InChIKey = RQLDRFFCLFFART-UHFFFAOYSA-N # - pubchem_cid = 460 # - pubchem_smiles = COC1=CC=CC=C1O # - pubchem_iupac = 2-methoxyphenol # - pubchem_synonym0 = guaiacol # - 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 = -1 # - mult = 1 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - machine = Shirky # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # H # # # # | # | # | # | # | # __ H # _/ \_ # __/ _/ \_ __ # _/ _/ \__ __/ # _/ _/ \_ _/ # ./ _/ \__/ # | / | # | | | # | | | # | | | # | | | # | | | # | | | # | \_ | | # |_ \_ _ H # _/ \_ \_ _/ \_ # __/ \__ \_ _/ \__ ___ # __/ \_ \ __/ \__ _/ # \_ _/ # H \__/ O # | # | # | # | # | # | H # # / # O / # | # __ / # \__ / # \_ | # \/_________ H # | # | # | # | # | # | # # # H # # # # # title "swnc: cb theory=dft xc=b3lyp formula=C7H7O2 charge=-1 mult=1" #machinejob:Shirky #vtag= homolumoresubmitjob:60627:homolumoresubmitjob osmiles:COc1c[c]ccc1O:osmiles echo start dft-b3lyp-125941 memory 1900 mb charge -1 geometry units angstroms print xyz noautosym noautoz C -1.769172 1.459126 -1.270365 O -0.377001 1.234139 -1.404499 C 0.170906 0.448591 -0.379863 C 0.957820 1.036527 0.615666 C 1.584350 0.340675 1.670915 C 1.334392 -1.046827 1.622906 C 0.558744 -1.676207 0.640236 C -0.029870 -0.929007 -0.372719 O -0.808545 -1.515330 -1.375905 H -2.069628 2.103080 -2.098689 H -1.996136 1.963061 -0.324224 H -2.334302 0.524155 -1.320082 H 1.073486 2.117128 0.521636 H 1.758318 -1.699759 2.387910 H 0.405995 -2.758400 0.650510 H -0.812426 -2.460721 -1.201158 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 2.096000 1.576000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.576000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-b3lyp-125941.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 33 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-125941.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 34 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 125941 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 7.0.1 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2020 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = arrow14 program = /home/bylaska/bin/nwchem date = Fri Jul 23 05:52:05 2021 compiled = Wed_May_19_13:18:11_2021 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = 7.0.0 nwchem revision = nwchem_on_git-2570-ge89dbc1 ga revision = 5.8.0 use scalapack = F input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2021-7-23-5-52-125941.nw prefix = dft-b3lyp-125941. data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-125941.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=C7H7O2 charge=-1 mult=1 ------------------------------------------------------------ Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -1.82123291 1.53087548 -1.14010849 2 O 8.0000 -0.42906191 1.30588848 -1.27424249 3 C 6.0000 0.11884509 0.52034048 -0.24960649 4 C 6.0000 0.90575909 1.10827648 0.74592251 5 C 6.0000 1.53228909 0.41242448 1.80117151 6 C 6.0000 1.28233109 -0.97507752 1.75316251 7 C 6.0000 0.50668309 -1.60445752 0.77049251 8 C 6.0000 -0.08193091 -0.85725752 -0.24246249 9 O 8.0000 -0.86060591 -1.44358052 -1.24564849 10 H 1.0000 -2.12168891 2.17482948 -1.96843249 11 H 1.0000 -2.04819691 2.03481048 -0.19396749 12 H 1.0000 -2.38636291 0.59590448 -1.18982549 13 H 1.0000 1.02142509 2.18887748 0.65189251 14 H 1.0000 1.70625709 -1.62800952 2.51816651 15 H 1.0000 0.35393409 -2.68665052 0.78076651 16 H 1.0000 -0.86448691 -2.38897152 -1.07090149 Atomic Mass ----------- C 12.000000 O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 420.9170865168 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 -0.0000000000 0.0000000000 XYZ format geometry ------------------- 16 geometry C -1.82123291 1.53087548 -1.14010849 O -0.42906191 1.30588848 -1.27424249 C 0.11884509 0.52034048 -0.24960649 C 0.90575909 1.10827648 0.74592251 C 1.53228909 0.41242448 1.80117151 C 1.28233109 -0.97507752 1.75316251 C 0.50668309 -1.60445752 0.77049251 C -0.08193091 -0.85725752 -0.24246249 O -0.86060591 -1.44358052 -1.24564849 H -2.12168891 2.17482948 -1.96843249 H -2.04819691 2.03481048 -0.19396749 H -2.38636291 0.59590448 -1.18982549 H 1.02142509 2.18887748 0.65189251 H 1.70625709 -1.62800952 2.51816651 H 0.35393409 -2.68665052 0.78076651 H -0.86448691 -2.38897152 -1.07090149 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 O | 1 C | 2.67698 | 1.41660 3 C | 2 O | 2.65045 | 1.40256 4 C | 3 C | 2.64290 | 1.39856 5 C | 4 C | 2.66599 | 1.41078 6 C | 5 C | 2.66575 | 1.41065 7 C | 6 C | 2.64790 | 1.40121 8 C | 3 C | 2.63082 | 1.39217 8 C | 7 C | 2.62587 | 1.38955 9 O | 8 C | 2.64325 | 1.39875 10 H | 1 C | 2.06238 | 1.09136 11 H | 1 C | 2.07065 | 1.09574 12 H | 1 C | 2.06665 | 1.09362 13 H | 4 C | 2.06138 | 1.09083 14 H | 6 C | 2.06254 | 1.09145 15 H | 7 C | 2.06541 | 1.09297 16 H | 9 O | 1.81681 | 0.96141 ------------------------------------------------------------------------------ number of included internuclear distances: 16 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 O | 1 C | 10 H | 107.00 2 O | 1 C | 11 H | 111.00 2 O | 1 C | 12 H | 111.58 10 H | 1 C | 11 H | 109.09 10 H | 1 C | 12 H | 109.13 11 H | 1 C | 12 H | 108.99 1 C | 2 O | 3 C | 113.81 2 O | 3 C | 4 C | 120.29 2 O | 3 C | 8 C | 120.11 4 C | 3 C | 8 C | 119.57 3 C | 4 C | 5 C | 125.10 3 C | 4 C | 13 H | 114.50 5 C | 4 C | 13 H | 120.40 4 C | 5 C | 6 C | 112.40 5 C | 6 C | 7 C | 124.32 5 C | 6 C | 14 H | 119.72 7 C | 6 C | 14 H | 115.97 6 C | 7 C | 8 C | 120.28 6 C | 7 C | 15 H | 121.03 8 C | 7 C | 15 H | 118.69 3 C | 8 C | 7 C | 118.34 3 C | 8 C | 9 O | 119.43 7 C | 8 C | 9 O | 122.22 8 C | 9 O | 16 H | 106.50 ------------------------------------------------------------------------------ number of included internuclear angles: 24 ============================================================================== library name resolved from: .nwchemrc library file name is: 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=C7H7O2 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p O 6-311++G(2d,2p) 11 29 5s4p2d solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 0.98000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.096 2 8.000 1.576 3 6.000 1.635 4 6.000 1.635 5 6.000 1.635 6 6.000 1.635 7 6.000 1.635 8 6.000 1.635 9 8.000 1.576 10 1.000 1.172 11 1.000 1.172 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 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -3.44163116 2.89293517 -2.15449265 2.096 2 -0.81080944 2.46777139 -2.40796915 1.576 3 0.22458466 0.98330092 -0.47168788 1.635 4 1.71163650 2.09433886 1.40958915 1.635 5 2.89560652 0.77936925 3.40372061 1.635 6 2.42325439 -1.84262934 3.31299675 1.635 7 0.95749221 -3.03198508 1.45601972 1.635 8 -0.15482697 -1.61998182 -0.45818767 1.635 9 -1.62630935 -2.72797163 -2.35393433 1.576 10 -4.00941067 4.10983178 -3.71979804 1.172 11 -3.87053093 3.84523424 -0.36654541 1.172 12 -4.50957200 1.12609618 -2.24844415 1.172 13 1.93021354 4.13637865 1.23189821 1.172 14 3.22435837 -3.07649191 4.75864469 1.172 15 0.66883845 -5.07703332 1.47543476 1.172 16 -1.63364338 -4.51450157 -2.02371038 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 91, 0 ) 0 2 ( 45, 0 ) 0 3 ( 27, 0 ) 0 4 ( 43, 0 ) 0 5 ( 66, 0 ) 0 6 ( 48, 0 ) 0 7 ( 44, 0 ) 0 8 ( 32, 0 ) 0 9 ( 67, 0 ) 0 10 ( 32, 0 ) 0 11 ( 34, 0 ) 0 12 ( 31, 0 ) 0 13 ( 70, 0 ) 0 14 ( 69, 0 ) 0 15 ( 69, 0 ) 0 16 ( 64, 0 ) 0 number of -cosmo- surface points = 832 molecular surface = 150.025 angstrom**2 molecular volume = 80.604 angstrom**3 G(cav/disp) = 1.610 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 16 No. of electrons : 66 Alpha electrons : 33 Beta electrons : 33 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 331 number of shells: 141 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 17.0 434 O 0.60 49 15.0 434 H 0.35 45 19.0 434 Grid pruning is: on Number of quadrature shells: 756 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 3 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.19551E-06 Largest S eigenvalue : 8.61082E-06 !! The overlap matrix has 3 vectors deemed linearly dependent with eigenvalues: 1.20D-06 4.06D-06 8.61D-06 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -416.73812370 Renormalizing density from 65.00 to 66 Non-variational initial energy ------------------------------ Total energy = -426.423505 1-e energy = -1420.811176 2-e energy = 573.470585 HOMO = 0.000140 LUMO = 0.139823 Time after variat. SCF: 22.6 Time prior to 1st pass: 22.6 Grid integrated density: 65.997410196382 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.08 62082726 Stack Space remaining (MW): 62.26 62257044 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -420.9273366068 -8.42D+02 1.14D+01 3.22D+00 50.2 d= 0,ls=0.0,diis 2 -417.4094490287 3.52D+00 1.22D+00 1.92D+01 82.8 d= 0,ls=0.0,diis 3 -419.1236824884 -1.71D+00 6.41D-01 8.58D+00 115.0 d= 0,ls=0.0,diis 4 -419.2088300766 -8.51D-02 9.82D-01 8.18D+00 148.5 d= 0,ls=0.0,diis 5 -419.5672858561 -3.58D-01 9.53D+00 6.51D+00 181.4 d= 0,ls=0.5,diis 6 -421.2725505517 -1.71D+00 4.09D-01 1.23D+00 210.5 d= 0,ls=0.5,diis 7 -421.4290693249 -1.57D-01 2.30D-01 2.21D-01 238.2 Resetting Diis d= 0,ls=0.5,diis 8 -421.4672799660 -3.82D-02 7.35D-02 3.02D-02 265.8 d= 0,ls=0.5,diis 9 -421.4748994436 -7.62D-03 3.04D-02 6.89D-03 293.5 d= 0,ls=0.5,diis 10 -421.4773822318 -2.48D-03 1.59D-02 2.84D-03 320.7 d= 0,ls=0.5,diis 11 -421.4785350908 -1.15D-03 9.64D-03 1.03D-03 348.0 d= 0,ls=0.5,diis 12 -421.4791346174 -6.00D-04 5.56D-03 6.28D-04 375.3 d= 0,ls=0.5,diis 13 -421.4794891701 -3.55D-04 3.63D-03 3.00D-04 402.2 d= 0,ls=0.5,diis 14 -421.4796995290 -2.10D-04 2.37D-03 1.84D-04 429.9 d= 0,ls=0.5,diis 15 -421.4798288434 -1.29D-04 1.75D-03 1.09D-04 457.1 d= 0,ls=0.5,diis 16 -421.4799090844 -8.02D-05 1.37D-03 7.86D-05 484.2 d= 0,ls=0.5,diis 17 -421.4799632415 -5.42D-05 1.09D-03 5.51D-05 511.5 d= 0,ls=0.5,diis 18 -421.4800006196 -3.74D-05 8.79D-04 3.71D-05 538.7 d= 0,ls=0.5,diis 19 -421.4800270821 -2.65D-05 7.01D-04 2.45D-05 566.0 d= 0,ls=0.5,diis 20 -421.4800460413 -1.90D-05 5.61D-04 1.67D-05 593.3 d= 0,ls=0.5,diis 21 -421.4800596209 -1.36D-05 4.36D-04 1.20D-05 620.5 d= 0,ls=0.5,diis 22 -421.4800693994 -9.78D-06 3.40D-04 1.08D-05 648.1 d= 0,ls=0.5,diis 23 -421.4800768301 -7.43D-06 2.82D-04 9.49D-06 675.5 d= 0,ls=0.5,diis 24 -421.4800825825 -5.75D-06 2.28D-04 7.24D-06 702.8 d= 0,ls=0.5,diis 25 -421.4800870142 -4.43D-06 1.82D-04 5.24D-06 729.8 d= 0,ls=0.5,diis 26 -421.4800903270 -3.31D-06 1.48D-04 3.83D-06 756.9 d= 0,ls=0.5,diis 27 -421.4800927825 -2.46D-06 1.20D-04 2.97D-06 783.7 d= 0,ls=0.5,diis 28 -421.4800946119 -1.83D-06 1.03D-04 2.43D-06 810.6 d= 0,ls=0.5,diis 29 -421.4800959805 -1.37D-06 8.27D-05 1.93D-06 837.7 d= 0,ls=0.5,diis 30 -421.4800969886 -1.01D-06 6.90D-05 1.68D-06 864.7 d= 0,ls=0.5,diis 31 -421.4800977709 -7.82D-07 6.00D-05 1.37D-06 891.6 d= 0,ls=0.5,diis 32 -421.4800983825 -6.12D-07 5.42D-05 1.04D-06 918.6 d= 0,ls=0.5,diis 33 -421.4800988546 -4.72D-07 4.21D-05 7.23D-07 945.6 d= 0,ls=0.5,diis 34 -421.4800991903 -3.36D-07 3.58D-05 5.73D-07 972.8 d= 0,ls=0.5,diis 35 -421.4800994448 -2.55D-07 3.20D-05 4.53D-07 999.8 d= 0,ls=0.5,diis 36 -421.4800996384 -1.94D-07 2.69D-05 3.57D-07 1027.8 d= 0,ls=0.5,diis 37 -421.4800997834 -1.45D-07 2.36D-05 2.81D-07 1054.3 d= 0,ls=0.5,diis 38 -421.4800998955 -1.12D-07 2.04D-05 2.14D-07 1081.2 d= 0,ls=0.5,diis 39 -421.4800999802 -8.47D-08 1.72D-05 1.62D-07 1108.1 d= 0,ls=0.5,diis 40 -421.4801000431 -6.29D-08 1.51D-05 1.27D-07 1135.0 d= 0,ls=0.5,diis 41 -421.4801000914 -4.83D-08 1.27D-05 9.76D-08 1161.6 d= 0,ls=0.5,diis 42 -421.4801001274 -3.60D-08 1.08D-05 7.62D-08 1189.1 d= 0,ls=0.5,diis 43 -421.4801001543 -2.70D-08 9.42D-06 6.01D-08 1216.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.08 62079366 Stack Space remaining (MW): 62.26 62257044 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.5,diis 1 -421.5863871413 -1.06D-01 4.90D-03 3.67D-02 1270.2 d= 0,ls=0.5,diis 2 -421.5970785466 -1.07D-02 3.24D-03 1.00D-02 1301.1 d= 0,ls=0.5,diis 3 -421.6000392487 -2.96D-03 2.33D-03 3.06D-03 1331.8 d= 0,ls=0.5,diis 4 -421.6011445452 -1.11D-03 1.83D-03 1.11D-03 1362.7 d= 0,ls=0.5,diis 5 -421.6015830433 -4.38D-04 1.48D-03 4.81D-04 1394.4 d= 0,ls=0.5,diis 6 -421.6017729961 -1.90D-04 1.16D-03 1.95D-04 1425.5 d= 0,ls=0.5,diis 7 -421.6018629293 -8.99D-05 8.36D-04 8.57D-05 1457.0 d= 0,ls=0.5,diis 8 -421.6019042959 -4.14D-05 5.51D-04 4.18D-05 1486.9 d= 0,ls=0.5,diis 9 -421.6019251382 -2.08D-05 3.39D-04 2.34D-05 1519.1 d= 0,ls=0.5,diis 10 -421.6019362140 -1.11D-05 1.98D-04 1.16D-05 1550.5 d= 0,ls=0.5,diis 11 -421.6019417210 -5.51D-06 1.12D-04 5.94D-06 1581.7 d= 0,ls=0.5,diis 12 -421.6019445542 -2.83D-06 6.46D-05 2.98D-06 1612.8 d= 0,ls=0.5,diis 13 -421.6019463303 -1.78D-06 3.52D-05 1.51D-06 1644.1 d= 0,ls=0.5,diis 14 -421.6019473673 -1.04D-06 2.09D-05 8.07D-07 1675.3 d= 0,ls=0.5,diis 15 -421.6019479631 -5.96D-07 1.34D-05 4.09D-07 1707.5 d= 0,ls=0.5,diis 16 -421.6019482846 -3.22D-07 9.06D-06 2.03D-07 1739.5 Total DFT energy = -421.601948494579 One electron energy = -1430.144368416218 Coulomb energy = 634.169730732009 Exchange-Corr. energy = -58.040740132077 Nuclear repulsion energy = 420.917086516797 COSMO energy = 11.496342804909 Numeric. integr. density = 66.000043352573 Total iterative time = 1743.9s COSMO solvation results ----------------------- gas phase energy = -421.480100174928 sol phase energy = -421.601948494579 (electrostatic) solvation energy = 0.121848319651 ( 76.46 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.916602D+01 MO Center= -8.6D-01, -1.4D+00, -1.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.552723 9 O s 234 0.463223 9 O s 242 0.039056 9 O s Vector 2 Occ=2.000000D+00 E=-1.915819D+01 MO Center= -4.3D-01, 1.3D+00, -1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.552743 2 O s 31 0.463166 2 O s 39 0.041460 2 O s Vector 3 Occ=2.000000D+00 E=-1.023720D+01 MO Center= -8.2D-02, -8.6D-01, -2.4D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.565013 8 C s 205 0.452497 8 C s 213 0.061373 8 C s 209 0.034306 8 C s Vector 4 Occ=2.000000D+00 E=-1.022766D+01 MO Center= 1.2D-01, 5.2D-01, -2.5D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.565020 3 C s 60 0.452452 3 C s 68 0.063599 3 C s 64 0.033853 3 C s Vector 5 Occ=2.000000D+00 E=-1.022264D+01 MO Center= -1.8D+00, 1.5D+00, -1.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565245 1 C s 2 0.453121 1 C s 10 0.076702 1 C s 6 0.026933 1 C s Vector 6 Occ=2.000000D+00 E=-1.017393D+01 MO Center= 5.1D-01, -1.6D+00, 7.7D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.564928 7 C s 176 0.452623 7 C s 184 0.049376 7 C s 180 0.037155 7 C s Vector 7 Occ=2.000000D+00 E=-1.016503D+01 MO Center= 9.1D-01, 1.1D+00, 7.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565157 4 C s 89 0.452804 4 C s 97 0.057515 4 C s 93 0.033528 4 C s 130 0.031664 5 C s Vector 8 Occ=2.000000D+00 E=-1.016420D+01 MO Center= 1.3D+00, -9.8D-01, 1.8D+00, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.564946 6 C s 147 0.452727 6 C s 155 0.060533 6 C s 151 0.032263 6 C s 159 -0.028520 6 C s Vector 9 Occ=2.000000D+00 E=-1.012315D+01 MO Center= 1.5D+00, 4.1D-01, 1.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565178 5 C s 118 0.453177 5 C s 130 -0.064254 5 C s 122 0.039266 5 C s 126 0.038782 5 C s 213 0.028728 8 C s 188 0.028159 7 C s 217 -0.027142 8 C s Vector 10 Occ=2.000000D+00 E=-1.071017D+00 MO Center= -6.1D-01, -1.5D-01, -1.0D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.356922 9 O s 35 0.349350 2 O s 242 0.244437 9 O s 39 0.208419 2 O s 209 0.123062 8 C s 234 -0.120912 9 O s 64 0.118587 3 C s 31 -0.116475 2 O s 233 -0.078440 9 O s 30 -0.075452 2 O s Vector 11 Occ=2.000000D+00 E=-1.052278D+00 MO Center= -6.5D-01, -1.2D-01, -1.1D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.365152 2 O s 238 -0.364816 9 O s 242 -0.278096 9 O s 39 0.256153 2 O s 213 -0.157828 8 C s 68 0.144978 3 C s 234 0.124967 9 O s 31 -0.123490 2 O s 184 0.096194 7 C s 97 -0.084884 4 C s Vector 12 Occ=2.000000D+00 E=-8.422730D-01 MO Center= 5.0D-01, -3.1D-01, 5.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.218314 8 C s 180 0.216360 7 C s 64 0.206548 3 C s 93 0.197321 4 C s 151 0.195337 6 C s 122 0.142372 5 C s 238 -0.103754 9 O s 184 0.101124 7 C s 68 0.100104 3 C s 242 -0.087588 9 O s Vector 13 Occ=2.000000D+00 E=-7.489256D-01 MO Center= 7.6D-02, 8.7D-02, 1.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.239795 3 C s 180 0.237542 7 C s 6 0.221002 1 C s 151 0.208437 6 C s 93 -0.157975 4 C s 68 -0.117596 3 C s 155 0.109555 6 C s 36 -0.102528 2 O px 60 0.090552 3 C s 176 -0.086325 7 C s Vector 14 Occ=2.000000D+00 E=-7.250506D-01 MO Center= 5.8D-01, -1.1D-01, 5.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.271910 8 C s 122 -0.251641 5 C s 93 -0.241747 4 C s 180 0.142412 7 C s 151 -0.120365 6 C s 238 -0.112829 9 O s 97 -0.109200 4 C s 126 -0.101056 5 C s 205 -0.094658 8 C s 89 0.092877 4 C s Vector 15 Occ=2.000000D+00 E=-6.880530D-01 MO Center= -8.5D-01, 7.4D-01, -4.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.347408 1 C s 39 -0.178493 2 O s 151 -0.173864 6 C s 35 -0.170855 2 O s 2 -0.120826 1 C s 209 0.120580 8 C s 10 0.116909 1 C s 213 0.109560 8 C s 93 0.106841 4 C s 97 0.105693 4 C s Vector 16 Occ=2.000000D+00 E=-6.191256D-01 MO Center= 3.2D-01, -5.9D-01, 2.9D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.202242 7 C s 93 0.168118 4 C s 151 -0.163153 6 C s 184 0.157110 7 C s 217 0.151204 8 C s 240 -0.150893 9 O py 122 -0.142569 5 C s 159 -0.126899 6 C s 66 0.104367 3 C py 211 -0.104409 8 C py Vector 17 Occ=2.000000D+00 E=-5.807642D-01 MO Center= 4.2D-03, 7.9D-02, 1.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.203347 3 C s 122 -0.189909 5 C s 151 0.154238 6 C s 68 0.150427 3 C s 35 -0.135587 2 O s 209 -0.132022 8 C s 213 -0.114124 8 C s 6 0.111887 1 C s 96 -0.101600 4 C pz 211 0.097269 8 C py Vector 18 Occ=2.000000D+00 E=-5.422000D-01 MO Center= -2.9D-02, -6.3D-01, -1.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 240 0.208085 9 O py 244 0.150700 9 O py 236 0.143478 9 O py 159 0.138484 6 C s 130 0.135553 5 C s 212 -0.115039 8 C pz 93 0.114355 4 C s 217 -0.108899 8 C s 323 -0.109146 16 H s 97 0.107855 4 C s Vector 19 Occ=2.000000D+00 E=-5.038003D-01 MO Center= -3.1D-01, 4.0D-01, -2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.171799 5 C s 36 0.137040 2 O px 38 0.130658 2 O pz 67 -0.123167 3 C pz 37 -0.120972 2 O py 7 -0.116757 1 C px 126 0.116867 5 C s 130 0.116725 5 C s 40 0.108143 2 O px 42 0.103754 2 O pz Vector 20 Occ=2.000000D+00 E=-4.821950D-01 MO Center= -2.2D-01, 1.7D-01, -1.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.148022 2 O py 217 0.147955 8 C s 8 0.143665 1 C py 41 0.127775 2 O py 159 -0.109945 6 C s 180 -0.108095 7 C s 241 0.107213 9 O pz 33 0.102595 2 O py 4 0.101251 1 C py 96 -0.099222 4 C pz Vector 21 Occ=2.000000D+00 E=-4.725694D-01 MO Center= -9.7D-01, 1.2D+00, -1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.203002 2 O px 40 0.170731 2 O px 38 -0.150833 2 O pz 7 -0.147521 1 C px 9 -0.147494 1 C pz 263 0.147454 10 H s 32 0.137748 2 O px 42 -0.130232 2 O pz 39 0.120424 2 O s 262 0.112834 10 H s Vector 22 Occ=2.000000D+00 E=-4.471797D-01 MO Center= -3.4D-02, -2.4D-01, 2.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 0.152605 6 C pz 303 0.137853 14 H s 240 -0.125880 9 O py 242 -0.121822 9 O s 8 -0.115082 1 C py 238 -0.115617 9 O s 150 0.109336 6 C pz 213 0.108076 8 C s 155 0.107401 6 C s 215 0.103124 8 C py Vector 23 Occ=2.000000D+00 E=-4.280854D-01 MO Center= -3.7D-01, -1.7D-01, -5.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 182 -0.159001 7 C py 8 0.156670 1 C py 66 -0.134186 3 C py 211 0.131209 8 C py 283 -0.130441 12 H s 313 0.116214 15 H s 178 -0.113082 7 C py 4 0.112056 1 C py 12 0.100492 1 C py 217 0.097410 8 C s Vector 24 Occ=2.000000D+00 E=-4.238293D-01 MO Center= 5.6D-01, -4.6D-02, 6.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.187152 4 C py 182 0.176506 7 C py 293 0.155940 13 H s 313 -0.146683 15 H s 91 0.132629 4 C py 178 0.123095 7 C py 292 0.119688 13 H s 209 0.116083 8 C s 312 -0.114866 15 H s 186 0.113173 7 C py Vector 25 Occ=2.000000D+00 E=-4.080627D-01 MO Center= -5.2D-01, -6.0D-01, -6.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 239 0.230752 9 O px 243 0.208473 9 O px 235 0.158651 9 O px 210 0.148419 8 C px 241 -0.142756 9 O pz 245 -0.131325 9 O pz 212 -0.103219 8 C pz 214 0.098104 8 C px 237 -0.097976 9 O pz 8 -0.097025 1 C py Vector 26 Occ=2.000000D+00 E=-3.920880D-01 MO Center= -1.4D-01, -1.0D+00, -2.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 241 0.232975 9 O pz 245 0.197455 9 O pz 242 -0.180633 9 O s 237 0.161944 9 O pz 239 0.154451 9 O px 243 0.132841 9 O px 183 0.129472 7 C pz 212 -0.120257 8 C pz 240 -0.115909 9 O py 154 -0.107874 6 C pz Vector 27 Occ=2.000000D+00 E=-3.674633D-01 MO Center= -7.9D-01, 1.1D+00, -7.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -0.184748 2 O pz 9 0.171882 1 C pz 42 -0.169802 2 O pz 263 -0.169531 10 H s 39 0.141966 2 O s 34 -0.128041 2 O pz 5 0.124024 1 C pz 13 0.120761 1 C pz 262 -0.114453 10 H s 273 0.109639 11 H s Vector 28 Occ=2.000000D+00 E=-3.362244D-01 MO Center= 6.5D-01, -3.5D-01, 7.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 239 0.133838 9 O px 241 -0.133811 9 O pz 124 0.126809 5 C py 245 -0.126721 9 O pz 243 0.126080 9 O px 154 0.125341 6 C pz 96 0.123003 4 C pz 159 -0.111673 6 C s 153 -0.109288 6 C py 158 0.103683 6 C pz Vector 29 Occ=2.000000D+00 E=-3.301306D-01 MO Center= 5.1D-01, -1.1D-01, 5.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.145600 2 O pz 153 -0.135753 6 C py 239 -0.132058 9 O px 42 0.129634 2 O pz 243 -0.126411 9 O px 95 -0.115091 4 C py 152 0.112727 6 C px 124 0.103942 5 C py 125 -0.102398 5 C pz 34 0.100552 2 O pz Vector 30 Occ=2.000000D+00 E=-2.960783D-01 MO Center= -6.9D-01, 1.1D+00, -9.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.319648 2 O py 41 0.316981 2 O py 33 0.222006 2 O py 159 -0.206221 6 C s 70 -0.169482 3 C py 130 0.164108 5 C s 217 0.162417 8 C s 42 0.159063 2 O pz 38 0.157910 2 O pz 283 0.135563 12 H s Vector 31 Occ=2.000000D+00 E=-2.494334D-01 MO Center= 6.1D-01, -1.1D-01, 6.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.176938 4 C px 181 -0.168704 7 C px 98 0.152384 4 C px 185 -0.146978 7 C px 65 0.142948 3 C px 152 -0.135166 6 C px 156 -0.123437 6 C px 183 0.121320 7 C pz 90 0.119056 4 C px 100 -0.119011 4 C pz Vector 32 Occ=2.000000D+00 E=-2.255437D-01 MO Center= 5.0D-01, -3.5D-01, 5.0D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 0.169835 8 C px 214 0.165898 8 C px 127 -0.153916 5 C px 243 -0.153476 9 O px 239 -0.151572 9 O px 123 -0.148979 5 C px 129 0.124333 5 C pz 65 0.121270 3 C px 212 -0.117396 8 C pz 152 -0.114812 6 C px Vector 33 Occ=2.000000D+00 E=-1.961716D-01 MO Center= 1.6D+00, 5.2D-01, 1.9D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.562989 5 C s 217 0.365439 8 C s 129 0.299833 5 C pz 159 -0.270088 6 C s 127 0.243454 5 C px 126 0.208306 5 C s 125 0.200154 5 C pz 128 0.179845 5 C py 122 0.170787 5 C s 123 0.164086 5 C px Vector 34 Occ=0.000000D+00 E=-1.445263D-02 MO Center= 6.1D-01, -1.0D-01, 5.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.145872 1 C s 130 1.027063 5 C s 102 -0.831163 4 C px 74 -0.791254 3 C py 73 0.733813 3 C px 103 0.674049 4 C py 159 0.661941 6 C s 101 -0.647860 4 C s 72 -0.580806 3 C s 265 -0.539384 10 H s Vector 35 Occ=0.000000D+00 E=-9.910404D-03 MO Center= -1.3D+00, -4.1D-01, -6.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.975357 1 C s 130 1.960146 5 C s 104 -1.140591 4 C pz 159 1.117919 6 C s 74 -1.092446 3 C py 285 -1.050574 12 H s 190 -1.031216 7 C py 315 -1.021338 15 H s 101 -0.992644 4 C s 265 -0.918389 10 H s Vector 36 Occ=0.000000D+00 E= 2.924368D-03 MO Center= 1.6D-01, -8.2D-01, 3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 2.601981 5 C s 315 -1.648092 15 H s 14 -1.598902 1 C s 101 -1.435275 4 C s 190 -1.327463 7 C py 305 -1.189430 14 H s 133 -1.067505 5 C pz 217 0.993855 8 C s 162 0.970219 6 C pz 102 -0.873805 4 C px Vector 37 Occ=0.000000D+00 E= 8.343282D-03 MO Center= -3.0D-02, 8.9D-01, 1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 4.521175 5 C s 295 -3.096894 13 H s 103 2.766360 4 C py 188 -2.060959 7 C s 217 1.337964 8 C s 218 1.205341 8 C px 14 1.118025 1 C s 325 1.107063 16 H s 220 0.968416 8 C pz 265 -0.966247 10 H s Vector 38 Occ=0.000000D+00 E= 8.401214D-03 MO Center= 8.5D-01, -1.0D+00, 1.3D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 4.399771 5 C s 217 2.544730 8 C s 305 -2.467876 14 H s 14 -1.732733 1 C s 315 -1.490713 15 H s 101 -1.391787 4 C s 220 1.355169 8 C pz 162 1.283945 6 C pz 131 -1.150427 5 C px 160 1.130238 6 C px Vector 39 Occ=0.000000D+00 E= 1.986997D-02 MO Center= -9.1D-01, 1.2D+00, -5.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 4.926952 5 C s 14 -3.171818 1 C s 103 3.172939 4 C py 295 -2.999909 13 H s 188 -2.139742 7 C s 104 -1.928315 4 C pz 159 1.775958 6 C s 74 -1.682841 3 C py 72 -1.662424 3 C s 285 1.554622 12 H s Vector 40 Occ=0.000000D+00 E= 3.042991D-02 MO Center= -7.1D-01, 1.7D+00, -5.6D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 265 3.344243 10 H s 305 2.596121 14 H s 295 -2.475376 13 H s 103 1.968305 4 C py 130 1.772282 5 C s 162 -1.768817 6 C pz 275 -1.767166 11 H s 159 -1.455481 6 C s 132 -1.167862 5 C py 17 1.104952 1 C pz Vector 41 Occ=0.000000D+00 E= 3.924634D-02 MO Center= 6.6D-02, -1.3D+00, 7.0D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 7.627803 5 C s 188 -5.351058 7 C s 315 5.023778 15 H s 159 -4.724392 6 C s 217 4.300972 8 C s 305 -4.030688 14 H s 161 -3.389339 6 C py 190 2.944662 7 C py 162 2.481146 6 C pz 101 -2.448092 4 C s Vector 42 Occ=0.000000D+00 E= 4.020093D-02 MO Center= -4.2D-01, 6.8D-01, 5.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -5.853560 6 C s 130 5.404690 5 C s 217 4.687248 8 C s 188 -2.681999 7 C s 295 -2.281127 13 H s 219 -2.103465 8 C py 275 2.093938 11 H s 315 2.093295 15 H s 132 -1.984178 5 C py 190 1.872680 7 C py Vector 43 Occ=0.000000D+00 E= 5.398046D-02 MO Center= 3.5D-01, 2.2D-02, 8.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.677607 6 C s 74 -4.624380 3 C py 14 4.510645 1 C s 101 -3.850377 4 C s 190 -3.457441 7 C py 315 -3.445872 15 H s 72 -3.411608 3 C s 103 3.427910 4 C py 104 -2.917384 4 C pz 161 2.742470 6 C py Vector 44 Occ=0.000000D+00 E= 5.832644D-02 MO Center= -8.6D-01, -2.4D-01, 2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 3.585968 5 C s 159 -3.560477 6 C s 188 -3.506752 7 C s 285 3.025855 12 H s 275 -2.858194 11 H s 161 -2.426551 6 C py 315 2.288748 15 H s 14 1.795089 1 C s 305 -1.753260 14 H s 217 1.552314 8 C s Vector 45 Occ=0.000000D+00 E= 6.695504D-02 MO Center= -4.7D-02, 7.0D-01, 7.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 15.019621 5 C s 159 -9.543713 6 C s 217 9.043147 8 C s 188 -6.405397 7 C s 101 -5.368269 4 C s 265 -3.724060 10 H s 220 3.496033 8 C pz 285 3.128843 12 H s 72 -3.013564 3 C s 133 -2.930268 5 C pz Vector 46 Occ=0.000000D+00 E= 7.745028D-02 MO Center= -7.3D-01, 4.6D-01, -8.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 5.449528 5 C s 159 -4.681384 6 C s 217 4.469958 8 C s 220 2.697950 8 C pz 275 -2.623771 11 H s 101 -2.369077 4 C s 17 2.125869 1 C pz 315 -2.094149 15 H s 188 -1.866878 7 C s 265 1.397773 10 H s Vector 47 Occ=0.000000D+00 E= 8.657696D-02 MO Center= 2.8D-01, 3.8D-02, -1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.066609 6 C s 217 -8.068656 8 C s 14 4.586642 1 C s 75 4.270368 3 C pz 74 -3.916938 3 C py 73 3.839383 3 C px 191 -3.522493 7 C pz 218 -3.445286 8 C px 130 -3.031521 5 C s 220 -2.596063 8 C pz Vector 48 Occ=0.000000D+00 E= 9.309007D-02 MO Center= 5.7D-01, 2.1D-01, 6.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 17.011769 5 C s 101 -12.563098 4 C s 72 -7.548431 3 C s 104 -7.221315 4 C pz 217 6.881580 8 C s 74 -6.684375 3 C py 133 -5.575888 5 C pz 102 -5.202893 4 C px 190 -5.058323 7 C py 315 -4.859627 15 H s Vector 49 Occ=0.000000D+00 E= 9.854414D-02 MO Center= -2.2D-01, -4.6D-01, -6.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 12.222539 5 C s 220 6.114210 8 C pz 188 -5.556440 7 C s 159 -4.950793 6 C s 218 4.184607 8 C px 217 3.968130 8 C s 325 3.706110 16 H s 14 -3.627520 1 C s 103 3.375731 4 C py 101 -2.962422 4 C s Vector 50 Occ=0.000000D+00 E= 1.067937D-01 MO Center= 4.4D-01, -1.4D-01, 8.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.472537 6 C s 132 4.337060 5 C py 101 -4.098917 4 C s 285 -3.800849 12 H s 161 3.553995 6 C py 220 -3.437504 8 C pz 130 -3.002800 5 C s 305 2.850494 14 H s 188 2.834916 7 C s 74 -2.808813 3 C py Vector 51 Occ=0.000000D+00 E= 1.094194D-01 MO Center= 1.4D-02, -1.1D+00, 3.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 12.362283 5 C s 159 12.313412 6 C s 190 -5.944070 7 C py 104 -5.004448 4 C pz 315 -4.797186 15 H s 74 -4.283102 3 C py 189 -4.277362 7 C px 217 -4.259606 8 C s 191 -4.080816 7 C pz 14 4.031603 1 C s Vector 52 Occ=0.000000D+00 E= 1.155800D-01 MO Center= 1.4D-02, -4.0D-01, 5.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 295 3.822595 13 H s 103 -3.396900 4 C py 159 -3.409576 6 C s 220 3.022176 8 C pz 130 3.004908 5 C s 315 -2.990628 15 H s 75 -2.610702 3 C pz 190 -2.575108 7 C py 265 2.109025 10 H s 191 -2.073801 7 C pz Vector 53 Occ=0.000000D+00 E= 1.209419D-01 MO Center= -7.1D-01, 6.8D-01, 3.6D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.601328 1 C s 130 7.127389 5 C s 103 6.232078 4 C py 295 -4.781167 13 H s 188 -4.722785 7 C s 305 3.934997 14 H s 162 -3.209357 6 C pz 72 -3.087712 3 C s 285 -3.029024 12 H s 275 -3.007766 11 H s Vector 54 Occ=0.000000D+00 E= 1.250441D-01 MO Center= 1.1D-01, -3.4D-01, 4.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.612806 1 C s 191 4.188332 7 C pz 217 4.045734 8 C s 159 -3.083995 6 C s 160 3.081950 6 C px 285 -2.092452 12 H s 188 1.798070 7 C s 131 -1.588311 5 C px 73 1.574071 3 C px 295 -1.528702 13 H s Vector 55 Occ=0.000000D+00 E= 1.255808D-01 MO Center= 6.7D-01, 1.7D-03, 7.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 11.589619 5 C s 217 5.703086 8 C s 101 -5.356189 4 C s 295 -4.389374 13 H s 103 4.285608 4 C py 104 -4.222254 4 C pz 315 -4.022403 15 H s 190 -3.876638 7 C py 132 3.825200 5 C py 133 -3.566405 5 C pz Vector 56 Occ=0.000000D+00 E= 1.308791D-01 MO Center= 2.3D-01, 2.9D-01, 6.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.740997 6 C s 130 8.830631 5 C s 104 -6.000161 4 C pz 14 -5.763532 1 C s 101 -5.607714 4 C s 132 5.439694 5 C py 217 -4.255827 8 C s 190 -3.476757 7 C py 72 -2.972602 3 C s 265 -2.750141 10 H s Vector 57 Occ=0.000000D+00 E= 1.350661D-01 MO Center= 2.2D-02, 2.6D-01, 7.4D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 15.984613 6 C s 217 -11.479253 8 C s 103 8.933969 4 C py 14 -8.161452 1 C s 130 7.720583 5 C s 162 -7.510871 6 C pz 295 -7.389876 13 H s 305 6.869505 14 H s 191 -6.487153 7 C pz 189 -5.459288 7 C px Vector 58 Occ=0.000000D+00 E= 1.455146D-01 MO Center= -2.2D-01, 5.8D-01, -4.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.003147 1 C s 73 6.089059 3 C px 130 -5.298155 5 C s 104 4.636321 4 C pz 159 -3.847572 6 C s 305 3.811266 14 H s 103 -3.537536 4 C py 218 -3.447523 8 C px 161 3.328164 6 C py 17 3.285001 1 C pz Vector 59 Occ=0.000000D+00 E= 1.487496D-01 MO Center= 6.0D-01, 3.4D-01, 6.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 5.216515 6 C py 188 5.068463 7 C s 305 4.317673 14 H s 73 -4.219217 3 C px 130 -4.240287 5 C s 295 -3.712920 13 H s 102 3.683076 4 C px 159 3.574138 6 C s 275 2.966331 11 H s 103 2.950869 4 C py Vector 60 Occ=0.000000D+00 E= 1.504860D-01 MO Center= 1.4D-01, 3.4D-01, -1.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 14.760882 6 C s 217 -9.266079 8 C s 191 -7.237758 7 C pz 75 -6.978782 3 C pz 73 -4.458098 3 C px 265 -4.227577 10 H s 220 4.115761 8 C pz 219 3.253329 8 C py 189 -2.975395 7 C px 133 -2.753655 5 C pz Vector 61 Occ=0.000000D+00 E= 1.559914D-01 MO Center= 4.4D-01, -8.9D-01, 1.3D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 12.483431 5 C s 159 -10.039805 6 C s 188 -9.985996 7 C s 315 9.645654 15 H s 161 -9.040535 6 C py 190 8.305500 7 C py 305 -7.316309 14 H s 217 6.915988 8 C s 132 -4.772192 5 C py 162 4.604082 6 C pz Vector 62 Occ=0.000000D+00 E= 1.573690D-01 MO Center= 3.5D-02, 9.7D-01, -3.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 17.348709 5 C s 188 -7.101933 7 C s 217 6.406282 8 C s 101 -4.674348 4 C s 219 -4.483526 8 C py 159 -3.972479 6 C s 265 3.943209 10 H s 72 -3.758553 3 C s 75 -3.660697 3 C pz 161 -3.252288 6 C py Vector 63 Occ=0.000000D+00 E= 1.619154D-01 MO Center= -4.5D-02, -9.4D-03, -7.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.948297 6 C s 101 -7.702531 4 C s 14 7.209479 1 C s 72 -6.024612 3 C s 132 5.255555 5 C py 217 -4.716626 8 C s 218 4.728361 8 C px 104 -3.914967 4 C pz 15 3.518594 1 C px 74 -3.477770 3 C py Vector 64 Occ=0.000000D+00 E= 1.687481D-01 MO Center= 1.6D-01, -2.4D-01, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 9.513946 3 C px 218 -5.057771 8 C px 14 4.832501 1 C s 74 -4.299257 3 C py 285 -4.104073 12 H s 220 3.872637 8 C pz 189 3.788679 7 C px 130 -3.715251 5 C s 103 3.269174 4 C py 131 3.243539 5 C px Vector 65 Occ=0.000000D+00 E= 1.787797D-01 MO Center= -2.3D-01, 1.3D-01, -3.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 36.875763 6 C s 130 -27.080961 5 C s 217 -27.150794 8 C s 188 15.086594 7 C s 219 11.211517 8 C py 161 8.700963 6 C py 191 -7.611132 7 C pz 190 -5.689164 7 C py 74 -5.557479 3 C py 189 -5.429978 7 C px Vector 66 Occ=0.000000D+00 E= 1.912137D-01 MO Center= -1.7D-01, 2.6D-01, 4.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 33.308513 5 C s 188 -16.135712 7 C s 74 -11.025815 3 C py 103 10.842316 4 C py 190 -10.540749 7 C py 72 -9.491478 3 C s 101 -8.855927 4 C s 315 -7.079966 15 H s 220 6.696733 8 C pz 219 6.243397 8 C py Vector 67 Occ=0.000000D+00 E= 1.954684D-01 MO Center= -5.0D-01, -5.1D-03, 1.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 22.664567 5 C s 101 -16.570797 4 C s 104 -12.988151 4 C pz 159 12.052100 6 C s 72 -11.138597 3 C s 188 -9.761887 7 C s 132 7.682577 5 C py 102 -5.210890 4 C px 131 -4.734869 5 C px 189 -4.381777 7 C px Vector 68 Occ=0.000000D+00 E= 2.000212D-01 MO Center= -2.7D-01, 3.5D-01, 3.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.839334 1 C s 132 -5.937036 5 C py 159 -5.930866 6 C s 188 -5.309288 7 C s 102 4.923810 4 C px 101 4.201572 4 C s 161 -4.166953 6 C py 130 3.931331 5 C s 133 3.672629 5 C pz 189 -3.358977 7 C px Vector 69 Occ=0.000000D+00 E= 2.026870D-01 MO Center= 5.4D-01, -3.0D-01, 6.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 44.532840 5 C s 159 43.736583 6 C s 217 -43.943281 8 C s 188 -35.877281 7 C s 191 -28.781301 7 C pz 161 -23.518665 6 C py 189 -17.960077 7 C px 160 -16.376591 6 C px 162 -16.185412 6 C pz 219 15.875204 8 C py Vector 70 Occ=0.000000D+00 E= 2.115035D-01 MO Center= -6.3D-01, 7.2D-02, -2.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 37.512979 5 C s 188 -17.304351 7 C s 217 11.627171 8 C s 101 -10.941756 4 C s 159 -9.868521 6 C s 104 -8.126542 4 C pz 72 -7.988934 3 C s 220 7.978266 8 C pz 74 -6.766380 3 C py 190 -6.599538 7 C py Vector 71 Occ=0.000000D+00 E= 2.211483D-01 MO Center= 8.0D-01, 1.8D-01, 9.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 51.019687 6 C s 101 -42.079559 4 C s 132 38.296939 5 C py 161 33.985692 6 C py 188 28.716983 7 C s 130 -25.187989 5 C s 104 -23.968549 4 C pz 102 -17.739215 4 C px 133 -14.638226 5 C pz 72 -13.734606 3 C s Vector 72 Occ=0.000000D+00 E= 2.274904D-01 MO Center= 3.2D-02, 2.0D-02, 7.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 47.908624 4 C s 130 -46.993484 5 C s 217 -37.723591 8 C s 104 24.320278 4 C pz 72 21.094483 3 C s 132 -20.528543 5 C py 133 19.379154 5 C pz 102 18.048127 4 C px 161 -18.103504 6 C py 191 -16.757876 7 C pz Vector 73 Occ=0.000000D+00 E= 2.418577D-01 MO Center= 1.4D-02, -1.4D+00, 1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 68.551036 8 C s 159 -60.351487 6 C s 191 35.663041 7 C pz 101 -31.310361 4 C s 189 24.549844 7 C px 161 24.204013 6 C py 162 18.030749 6 C pz 220 17.069485 8 C pz 160 16.364652 6 C px 219 -14.443692 8 C py Vector 74 Occ=0.000000D+00 E= 2.514444D-01 MO Center= -2.2D-01, 1.1D-02, -1.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 13.588084 1 C s 101 13.595310 4 C s 130 -11.168585 5 C s 73 10.263058 3 C px 218 -9.060448 8 C px 132 -8.316635 5 C py 220 -7.203689 8 C pz 75 6.946694 3 C pz 133 6.742940 5 C pz 159 -6.474591 6 C s Vector 75 Occ=0.000000D+00 E= 2.637155D-01 MO Center= 5.0D-01, -1.9D-01, 2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.225605 4 C s 104 15.947817 4 C pz 217 -14.603023 8 C s 132 -13.684142 5 C py 130 -12.381749 5 C s 103 -10.763621 4 C py 161 -10.617712 6 C py 191 -10.239123 7 C pz 74 9.609879 3 C py 102 9.327155 4 C px Vector 76 Occ=0.000000D+00 E= 2.729111D-01 MO Center= -5.9D-01, -5.9D-02, -3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 28.673479 5 C s 188 -18.507957 7 C s 14 16.241853 1 C s 161 -12.664052 6 C py 191 -10.044454 7 C pz 72 -8.410493 3 C s 159 7.226763 6 C s 189 -6.963735 7 C px 217 -6.751737 8 C s 74 -6.490879 3 C py Vector 77 Occ=0.000000D+00 E= 2.794829D-01 MO Center= 1.1D-01, -3.6D-01, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 -25.739802 6 C py 130 25.386332 5 C s 188 -24.732688 7 C s 217 -19.670418 8 C s 191 -18.478430 7 C pz 101 14.339989 4 C s 189 -13.999591 7 C px 132 -13.150874 5 C py 160 -8.481084 6 C px 162 -8.393064 6 C pz Vector 78 Occ=0.000000D+00 E= 2.890736D-01 MO Center= -5.2D-01, -3.1D-01, -5.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 27.721807 5 C s 159 -20.529414 6 C s 188 -17.424575 7 C s 220 11.121657 8 C pz 217 10.414440 8 C s 132 -10.070640 5 C py 161 -10.107029 6 C py 103 8.106267 4 C py 75 -7.822656 3 C pz 190 5.562765 7 C py Vector 79 Occ=0.000000D+00 E= 2.953533D-01 MO Center= 4.1D-01, -6.7D-01, 1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 37.280263 5 C s 159 16.450058 6 C s 188 -13.469853 7 C s 104 -11.867276 4 C pz 101 -11.133299 4 C s 190 -10.887569 7 C py 103 10.203213 4 C py 72 -9.628196 3 C s 73 -8.904851 3 C px 189 -8.561337 7 C px Vector 80 Occ=0.000000D+00 E= 2.991485D-01 MO Center= 3.0D-01, 4.2D-02, 8.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 21.759184 8 C s 101 -17.966802 4 C s 161 15.819495 6 C py 191 13.308563 7 C pz 188 12.126438 7 C s 132 11.929085 5 C py 159 -11.406562 6 C s 190 -10.013970 7 C py 189 9.439917 7 C px 162 9.192941 6 C pz Vector 81 Occ=0.000000D+00 E= 3.056546D-01 MO Center= -5.5D-01, 1.1D+00, -1.7D+00, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 16.120949 5 C s 159 12.130608 6 C s 101 -10.606680 4 C s 104 -9.907083 4 C pz 72 -8.709262 3 C s 188 -7.955402 7 C s 74 -7.450978 3 C py 14 -6.762629 1 C s 102 -6.713842 4 C px 75 5.352265 3 C pz Vector 82 Occ=0.000000D+00 E= 3.117150D-01 MO Center= 1.3D-01, 7.3D-01, -5.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 7.483077 6 C pz 14 -6.214725 1 C s 305 -6.090134 14 H s 132 5.962520 5 C py 44 -5.476657 2 O px 10 -5.311010 1 C s 159 5.291642 6 C s 102 -3.817978 4 C px 160 3.794537 6 C px 190 3.509380 7 C py Vector 83 Occ=0.000000D+00 E= 3.166479D-01 MO Center= -6.1D-01, -4.9D-01, -8.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 34.271534 6 C s 217 -25.693689 8 C s 130 18.770465 5 C s 191 -16.465741 7 C pz 188 -11.987474 7 C s 219 11.444252 8 C py 189 -10.996768 7 C px 14 -10.177999 1 C s 162 -8.548220 6 C pz 104 -7.737865 4 C pz Vector 84 Occ=0.000000D+00 E= 3.332253D-01 MO Center= -1.5D-01, 7.7D-01, -7.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 25.477524 8 C s 101 -21.861616 4 C s 191 17.392418 7 C pz 161 17.217919 6 C py 132 15.329288 5 C py 188 13.336820 7 C s 160 11.156566 6 C px 219 -11.071657 8 C py 104 -10.729101 4 C pz 162 9.859632 6 C pz Vector 85 Occ=0.000000D+00 E= 3.373376D-01 MO Center= 3.7D-01, 8.8D-02, 7.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 30.131587 6 C s 130 -24.315244 5 C s 161 24.260898 6 C py 188 20.537983 7 C s 132 17.573429 5 C py 101 -16.107206 4 C s 104 -12.005749 4 C pz 217 -9.833662 8 C s 102 -9.152852 4 C px 191 7.491822 7 C pz Vector 86 Occ=0.000000D+00 E= 3.611495D-01 MO Center= 3.0D-01, -3.6D-01, 9.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 10.354687 5 C s 190 -9.096346 7 C py 219 8.648087 8 C py 103 7.763004 4 C py 159 7.025325 6 C s 74 -5.988238 3 C py 217 -5.101392 8 C s 315 -4.535641 15 H s 191 -4.031222 7 C pz 162 -3.765453 6 C pz Vector 87 Occ=0.000000D+00 E= 3.627801D-01 MO Center= -5.5D-03, -3.8D-01, -2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 31.032896 8 C s 101 -26.019110 4 C s 161 19.503588 6 C py 191 17.359128 7 C pz 132 16.485002 5 C py 104 -14.394333 4 C pz 189 13.166085 7 C px 246 -11.520277 9 O s 188 11.348292 7 C s 102 -10.485863 4 C px Vector 88 Occ=0.000000D+00 E= 3.712271D-01 MO Center= 1.1D-01, -9.6D-03, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 12.278703 8 C s 101 -9.807291 4 C s 161 9.753719 6 C py 74 -8.825811 3 C py 104 -8.473325 4 C pz 190 -7.285385 7 C py 103 7.100945 4 C py 246 -6.916359 9 O s 191 6.829809 7 C pz 188 5.957291 7 C s Vector 89 Occ=0.000000D+00 E= 3.869604D-01 MO Center= 4.1D-01, -6.9D-02, 3.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 8.641335 4 C py 130 7.836193 5 C s 97 6.870465 4 C s 184 -5.947397 7 C s 43 5.427918 2 O s 220 5.375465 8 C pz 75 -5.144977 3 C pz 295 -4.678862 13 H s 73 -4.196616 3 C px 218 4.117079 8 C px Vector 90 Occ=0.000000D+00 E= 3.984203D-01 MO Center= 6.8D-01, 1.6D-01, 6.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 14.722174 8 C s 130 9.546652 5 C s 126 8.656679 5 C s 159 -8.582295 6 C s 162 8.207941 6 C pz 101 -7.624234 4 C s 220 6.631517 8 C pz 43 -6.283968 2 O s 160 5.472512 6 C px 218 4.213679 8 C px Vector 91 Occ=0.000000D+00 E= 4.162355D-01 MO Center= 1.2D-01, -3.6D-02, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 14.009350 5 C s 159 9.977559 6 C s 101 -7.058978 4 C s 246 7.052115 9 O s 104 -6.574029 4 C pz 68 -6.524947 3 C s 219 6.134745 8 C py 218 5.288651 8 C px 74 -5.026267 3 C py 103 4.630198 4 C py Vector 92 Occ=0.000000D+00 E= 4.400504D-01 MO Center= -7.6D-01, 6.4D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 14.961153 8 C s 101 -12.614304 4 C s 159 -10.190111 6 C s 191 8.277668 7 C pz 219 -7.122668 8 C py 132 6.751810 5 C py 130 6.621051 5 C s 161 6.287468 6 C py 104 -6.219327 4 C pz 189 5.366283 7 C px Vector 93 Occ=0.000000D+00 E= 4.437599D-01 MO Center= -6.4D-01, 9.8D-02, -1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.980280 4 C s 217 -11.453649 8 C s 161 -10.379376 6 C py 132 -9.675055 5 C py 188 -8.783946 7 C s 104 7.980048 4 C pz 191 -7.910117 7 C pz 184 6.891307 7 C s 102 6.484260 4 C px 189 -6.058644 7 C px Vector 94 Occ=0.000000D+00 E= 4.633550D-01 MO Center= -2.2D-01, 1.0D-01, 7.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 -18.679265 8 C s 159 17.295708 6 C s 130 -15.103250 5 C s 246 9.264310 9 O s 219 7.365600 8 C py 97 6.298016 4 C s 184 -6.325979 7 C s 188 5.917120 7 C s 190 -5.529782 7 C py 189 -5.371009 7 C px Vector 95 Occ=0.000000D+00 E= 4.841993D-01 MO Center= 2.4D-01, -4.3D-01, 4.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 12.574174 5 C s 188 -10.881679 7 C s 159 -7.961353 6 C s 161 -7.496847 6 C py 97 -5.980661 4 C s 132 -5.853565 5 C py 191 -4.891701 7 C pz 213 -3.812952 8 C s 68 -3.636165 3 C s 10 3.553388 1 C s Vector 96 Occ=0.000000D+00 E= 4.920154D-01 MO Center= 1.2D+00, 3.6D-01, 1.4D+00, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 29.396142 5 C s 217 16.843603 8 C s 101 -16.024119 4 C s 188 -11.036651 7 C s 155 -9.863959 6 C s 159 -9.768096 6 C s 72 -8.867940 3 C s 104 -7.515980 4 C pz 126 7.277653 5 C s 220 6.586728 8 C pz Vector 97 Occ=0.000000D+00 E= 4.969134D-01 MO Center= 9.9D-01, -5.4D-01, 1.3D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.398383 6 C s 217 -7.872315 8 C s 126 -4.843073 5 C s 315 3.617245 15 H s 220 -3.555584 8 C pz 191 -3.358458 7 C pz 218 -2.867962 8 C px 190 2.544242 7 C py 188 -2.509981 7 C s 72 -2.333023 3 C s Vector 98 Occ=0.000000D+00 E= 5.021708D-01 MO Center= -1.7D-01, 2.0D-01, 4.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.910014 6 C s 217 -5.399457 8 C s 213 5.119257 8 C s 10 4.601781 1 C s 68 -3.324152 3 C s 184 2.908109 7 C s 220 -2.886023 8 C pz 246 -2.574249 9 O s 73 -2.554153 3 C px 43 -2.418391 2 O s Vector 99 Occ=0.000000D+00 E= 5.060877D-01 MO Center= 3.1D-01, -3.0D-01, 7.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.888061 6 C s 101 -6.144999 4 C s 217 -5.829720 8 C s 97 5.266081 4 C s 213 -4.913963 8 C s 68 -4.070403 3 C s 132 3.894277 5 C py 104 -3.814727 4 C pz 246 3.766661 9 O s 72 -3.505203 3 C s Vector 100 Occ=0.000000D+00 E= 5.238141D-01 MO Center= 2.7D-01, -3.9D-01, 2.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 14.936827 6 C s 217 -13.568932 8 C s 68 -8.265997 3 C s 130 -6.977463 5 C s 10 6.882213 1 C s 220 -5.401054 8 C pz 213 4.589071 8 C s 14 4.220346 1 C s 97 3.616597 4 C s 191 -3.596682 7 C pz Vector 101 Occ=0.000000D+00 E= 5.362643D-01 MO Center= -5.1D-01, 1.7D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.287896 6 C s 217 -12.087858 8 C s 130 -6.907319 5 C s 10 5.822967 1 C s 191 -4.108005 7 C pz 213 3.561644 8 C s 220 -2.925133 8 C pz 189 -2.785030 7 C px 265 2.566319 10 H s 101 2.386793 4 C s Vector 102 Occ=0.000000D+00 E= 5.494618D-01 MO Center= 1.9D-02, 6.1D-01, 6.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 16.553638 8 C s 159 -14.535175 6 C s 130 14.400301 5 C s 101 -8.731839 4 C s 126 -8.686292 5 C s 191 5.757698 7 C pz 220 5.505133 8 C pz 97 4.639058 4 C s 133 -4.390342 5 C pz 155 4.256340 6 C s Vector 103 Occ=0.000000D+00 E= 5.521753D-01 MO Center= -5.3D-02, 5.0D-01, 2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.488051 5 C s 184 5.951220 7 C s 161 -5.805423 6 C py 10 -5.020959 1 C s 14 4.933536 1 C s 155 -4.800956 6 C s 101 4.758998 4 C s 213 -4.044272 8 C s 132 -3.662269 5 C py 190 3.455423 7 C py Vector 104 Occ=0.000000D+00 E= 5.560843D-01 MO Center= 2.1D-01, 1.3D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 -16.812514 8 C s 159 16.573595 6 C s 130 -12.465764 5 C s 101 8.934336 4 C s 191 -8.069104 7 C pz 126 7.314886 5 C s 97 -7.038077 4 C s 189 -4.764895 7 C px 220 -4.503513 8 C pz 161 -4.247910 6 C py Vector 105 Occ=0.000000D+00 E= 5.616920D-01 MO Center= -5.5D-01, -1.1D-01, -7.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 -8.714275 8 C s 159 8.464741 6 C s 130 8.095416 5 C s 188 -6.454066 7 C s 191 -6.301633 7 C pz 161 -5.118308 6 C py 189 -5.106096 7 C px 324 -4.781944 16 H s 43 4.673062 2 O s 126 4.256478 5 C s Vector 106 Occ=0.000000D+00 E= 5.676027D-01 MO Center= -1.1D+00, 2.8D-01, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 15.208702 5 C s 68 9.390580 3 C s 188 -7.157369 7 C s 101 -6.650412 4 C s 10 -6.474019 1 C s 184 -5.049317 7 C s 126 -4.366021 5 C s 155 4.099404 6 C s 72 -4.025072 3 C s 324 -3.873937 16 H s Vector 107 Occ=0.000000D+00 E= 5.777116D-01 MO Center= -1.7D+00, 8.9D-01, -7.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 16.643545 8 C s 101 -11.274624 4 C s 191 10.197355 7 C pz 161 9.808696 6 C py 159 -8.991569 6 C s 132 7.951478 5 C py 188 7.863830 7 C s 189 6.605996 7 C px 162 5.691953 6 C pz 160 5.663405 6 C px Vector 108 Occ=0.000000D+00 E= 5.811832D-01 MO Center= -1.0D+00, 9.5D-01, -7.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 14.082737 1 C s 14 12.529517 1 C s 43 -4.640650 2 O s 264 -4.036819 10 H s 6 -3.994750 1 C s 213 -3.774218 8 C s 284 -3.665795 12 H s 130 -3.520843 5 C s 161 3.159813 6 C py 217 3.106847 8 C s Vector 109 Occ=0.000000D+00 E= 5.882914D-01 MO Center= -1.4D-01, -4.4D-01, -1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 21.427208 5 C s 159 15.703050 6 C s 188 -11.353767 7 C s 213 -11.373096 8 C s 217 -10.383562 8 C s 191 -9.432725 7 C pz 219 7.912549 8 C py 189 -7.364912 7 C px 161 -7.071696 6 C py 103 6.802629 4 C py Vector 110 Occ=0.000000D+00 E= 5.977426D-01 MO Center= 5.4D-01, -3.6D-01, 5.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.743838 4 C s 217 -17.512834 8 C s 130 -16.830781 5 C s 104 9.429794 4 C pz 72 8.026974 3 C s 191 -7.793330 7 C pz 132 -7.664926 5 C py 162 -7.334402 6 C pz 133 7.087214 5 C pz 159 7.056976 6 C s Vector 111 Occ=0.000000D+00 E= 6.047992D-01 MO Center= 4.6D-01, -4.2D-01, 6.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 8.031978 8 C s 101 -7.049011 4 C s 213 -6.074622 8 C s 132 4.377655 5 C py 130 4.348484 5 C s 191 3.933672 7 C pz 104 -3.887499 4 C pz 160 3.843223 6 C px 162 3.373218 6 C pz 190 3.328522 7 C py Vector 112 Occ=0.000000D+00 E= 6.053774D-01 MO Center= 1.9D-01, -1.3D-01, 2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.431784 4 C s 68 11.248767 3 C s 161 -8.783108 6 C py 132 -8.281856 5 C py 190 8.091590 7 C py 14 7.975314 1 C s 159 -7.618156 6 C s 10 7.256934 1 C s 104 6.841414 4 C pz 188 -5.522681 7 C s Vector 113 Occ=0.000000D+00 E= 6.253765D-01 MO Center= 5.3D-01, -3.0D-02, 9.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 33.285294 5 C s 188 -16.058204 7 C s 155 14.713947 6 C s 159 -14.353980 6 C s 217 13.917228 8 C s 126 -10.725552 5 C s 101 -7.023959 4 C s 161 -6.673328 6 C py 220 5.995734 8 C pz 10 5.267815 1 C s Vector 114 Occ=0.000000D+00 E= 6.311622D-01 MO Center= 6.4D-01, -3.3D-01, 6.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 21.783960 5 C s 159 -16.996016 6 C s 217 14.543765 8 C s 155 10.450783 6 C s 188 -10.262342 7 C s 126 -8.434715 5 C s 101 -6.197088 4 C s 220 5.398551 8 C pz 218 4.690386 8 C px 184 -4.150044 7 C s Vector 115 Occ=0.000000D+00 E= 6.422937D-01 MO Center= 5.3D-01, 1.6D-01, 5.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.176472 1 C s 97 -5.967006 4 C s 161 5.508156 6 C py 213 -5.519223 8 C s 191 5.452366 7 C pz 10 5.371609 1 C s 75 5.101682 3 C pz 130 -5.058242 5 C s 188 4.180754 7 C s 190 -4.196889 7 C py Vector 116 Occ=0.000000D+00 E= 6.528235D-01 MO Center= 5.2D-01, 2.9D-01, 6.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 15.405380 5 C s 97 14.435647 4 C s 213 10.975916 8 C s 68 -10.409045 3 C s 159 10.056823 6 C s 103 9.954811 4 C py 188 -9.425300 7 C s 217 -9.084620 8 C s 72 -7.694860 3 C s 162 -7.413760 6 C pz Vector 117 Occ=0.000000D+00 E= 6.614003D-01 MO Center= 8.8D-01, -2.2D-01, 1.1D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.370327 6 C s 217 -9.941418 8 C s 130 9.711199 5 C s 184 9.015781 7 C s 101 -6.066628 4 C s 104 -6.058013 4 C pz 191 -5.857199 7 C pz 132 5.662916 5 C py 189 -5.632973 7 C px 188 -5.590966 7 C s Vector 118 Occ=0.000000D+00 E= 6.662090D-01 MO Center= 2.7D-01, 2.4D-01, 1.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 13.250539 6 C s 14 8.587745 1 C s 213 6.863578 8 C s 101 -6.523183 4 C s 73 6.129213 3 C px 217 -6.121708 8 C s 74 -5.822723 3 C py 102 -5.846058 4 C px 72 -5.398562 3 C s 68 -5.241686 3 C s Vector 119 Occ=0.000000D+00 E= 6.756091D-01 MO Center= 5.1D-01, -6.2D-01, 8.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 19.326031 5 C s 184 17.557825 7 C s 213 -14.434494 8 C s 126 -13.750667 5 C s 159 12.386263 6 C s 217 -10.224642 8 C s 188 -9.750862 7 C s 97 7.796506 4 C s 190 -7.124621 7 C py 162 -6.983920 6 C pz Vector 120 Occ=0.000000D+00 E= 6.806916D-01 MO Center= 2.5D-01, -3.0D-01, 5.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 14.761771 3 C s 161 12.646192 6 C py 101 -12.430629 4 C s 159 8.709320 6 C s 155 -8.262624 6 C s 104 -8.210830 4 C pz 132 7.062045 5 C py 97 -6.731466 4 C s 184 6.629996 7 C s 190 -6.162028 7 C py Vector 121 Occ=0.000000D+00 E= 7.011705D-01 MO Center= 2.5D-02, 7.7D-02, 1.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.268457 1 C s 213 -5.254160 8 C s 44 2.361212 2 O px 132 -2.139788 5 C py 6 -2.008847 1 C s 103 1.955773 4 C py 11 1.909301 1 C px 159 -1.910051 6 C s 70 -1.867015 3 C py 43 -1.847918 2 O s Vector 122 Occ=0.000000D+00 E= 7.024508D-01 MO Center= 3.8D-01, -1.4D-01, 5.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.360332 6 C s 161 9.462402 6 C py 101 -8.543141 4 C s 74 -7.653870 3 C py 104 -7.511030 4 C pz 190 -7.497726 7 C py 103 6.419796 4 C py 126 6.199826 5 C s 132 5.928768 5 C py 188 5.956942 7 C s Vector 123 Occ=0.000000D+00 E= 7.163595D-01 MO Center= 4.6D-01, 2.2D-02, 5.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.201578 1 C s 155 -9.291254 6 C s 68 4.502667 3 C s 213 -3.741167 8 C s 190 3.327554 7 C py 72 -3.206637 3 C s 6 -3.187441 1 C s 215 -3.184902 8 C py 44 3.037685 2 O px 101 -2.711150 4 C s Vector 124 Occ=0.000000D+00 E= 7.351691D-01 MO Center= 1.2D-01, -9.0D-02, 1.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.335593 1 C s 43 -7.073259 2 O s 184 6.957967 7 C s 97 -6.618653 4 C s 68 -5.503643 3 C s 217 -5.291271 8 C s 103 -5.033494 4 C py 101 4.886489 4 C s 130 -4.637806 5 C s 215 4.194806 8 C py Vector 125 Occ=0.000000D+00 E= 7.468169D-01 MO Center= 3.3D-01, -4.6D-01, 4.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.451686 4 C s 217 10.423508 8 C s 101 -9.256713 4 C s 213 -8.053976 8 C s 161 5.490082 6 C py 191 5.214930 7 C pz 132 4.903029 5 C py 157 -4.512103 6 C py 68 -4.481628 3 C s 187 -4.276633 7 C pz Vector 126 Occ=0.000000D+00 E= 7.681505D-01 MO Center= 3.2D-01, 2.6D-01, 3.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.017107 1 C s 14 4.619415 1 C s 217 -3.619467 8 C s 43 -3.346692 2 O s 44 3.002296 2 O px 100 -2.896517 4 C pz 69 -2.503903 3 C px 101 2.365756 4 C s 6 -2.273220 1 C s 73 2.007792 3 C px Vector 127 Occ=0.000000D+00 E= 7.764373D-01 MO Center= 7.6D-01, -2.5D-01, 9.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -16.623412 4 C s 126 16.011366 5 C s 68 15.219854 3 C s 213 -15.211103 8 C s 184 14.979412 7 C s 101 13.023715 4 C s 161 -12.321068 6 C py 155 -11.907534 6 C s 217 -11.945987 8 C s 191 -8.796404 7 C pz Vector 128 Occ=0.000000D+00 E= 7.869871D-01 MO Center= -5.8D-01, -6.5D-01, -6.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.460064 1 C s 43 -6.175115 2 O s 188 4.338373 7 C s 130 -3.943770 5 C s 184 3.837835 7 C s 161 3.803929 6 C py 191 3.622828 7 C pz 132 3.591442 5 C py 101 -3.453058 4 C s 217 3.416999 8 C s Vector 129 Occ=0.000000D+00 E= 8.017500D-01 MO Center= 2.8D-01, -2.9D-01, 4.0D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 10.855822 8 C s 213 -9.065877 8 C s 126 7.949516 5 C s 184 7.244124 7 C s 188 7.171318 7 C s 191 7.195886 7 C pz 97 -6.845943 4 C s 130 -6.322372 5 C s 101 -6.151889 4 C s 161 5.722237 6 C py Vector 130 Occ=0.000000D+00 E= 8.227777D-01 MO Center= 4.5D-01, 2.7D-01, 4.7D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 20.689548 6 C s 97 -13.325795 4 C s 68 12.321498 3 C s 155 -9.265321 6 C s 126 9.170649 5 C s 101 -8.901460 4 C s 104 -8.196306 4 C pz 132 7.971977 5 C py 217 -7.278197 8 C s 161 6.519015 6 C py Vector 131 Occ=0.000000D+00 E= 8.413047D-01 MO Center= -3.4D-01, 5.8D-02, -1.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 9.005676 8 C s 130 7.694029 5 C s 43 -5.961081 2 O s 10 5.313749 1 C s 188 -4.937873 7 C s 246 -4.122075 9 O s 157 3.954842 6 C py 126 -3.708321 5 C s 68 -3.537181 3 C s 161 -3.428132 6 C py Vector 132 Occ=0.000000D+00 E= 8.488995D-01 MO Center= 1.2D-01, -1.1D-01, 1.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.173834 4 C s 184 -8.157213 7 C s 126 -7.812346 5 C s 130 7.421737 5 C s 215 -7.011598 8 C py 213 6.684867 8 C s 68 -5.481404 3 C s 71 -5.418705 3 C pz 155 4.918491 6 C s 157 4.676495 6 C py Vector 133 Occ=0.000000D+00 E= 8.653496D-01 MO Center= -3.2D-01, -1.8D-02, -2.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 13.541422 6 C s 68 12.372596 3 C s 130 7.036147 5 C s 101 -6.224479 4 C s 104 -5.733605 4 C pz 155 -5.372311 6 C s 103 5.187768 4 C py 217 -4.901928 8 C s 126 4.518790 5 C s 72 -3.942077 3 C s Vector 134 Occ=0.000000D+00 E= 8.882256D-01 MO Center= 9.1D-02, -2.0D-01, 3.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 9.303674 8 C s 126 -7.925725 5 C s 130 6.737713 5 C s 159 6.725896 6 C s 184 -5.952607 7 C s 217 -5.301095 8 C s 155 5.214475 6 C s 191 -4.946262 7 C pz 188 -4.147847 7 C s 157 4.061139 6 C py Vector 135 Occ=0.000000D+00 E= 9.056038D-01 MO Center= -2.2D-01, 3.2D-02, -3.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 15.201721 6 C s 217 -11.973817 8 C s 126 9.075763 5 C s 10 8.821356 1 C s 155 -7.256892 6 C s 246 6.732316 9 O s 213 -5.857631 8 C s 219 5.662693 8 C py 184 5.211279 7 C s 130 -4.080003 5 C s Vector 136 Occ=0.000000D+00 E= 9.402398D-01 MO Center= -3.5D-01, -1.1D-01, -2.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 6.672375 8 C s 217 6.538801 8 C s 10 5.695941 1 C s 68 -4.854578 3 C s 155 4.849267 6 C s 101 -4.268615 4 C s 70 4.175047 3 C py 246 -3.796672 9 O s 43 -3.686771 2 O s 187 -3.586200 7 C pz Vector 137 Occ=0.000000D+00 E= 9.467071D-01 MO Center= -8.1D-02, 5.2D-01, -2.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 10.070176 3 C py 215 8.882054 8 C py 213 8.750016 8 C s 130 7.431371 5 C s 217 7.043072 8 C s 100 6.168855 4 C pz 71 5.871703 3 C pz 216 -5.108845 8 C pz 101 -4.772250 4 C s 69 4.644476 3 C px Vector 138 Occ=0.000000D+00 E= 9.698495D-01 MO Center= 2.2D-01, -1.6D-01, 4.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 12.363630 6 C s 184 -9.341188 7 C s 186 -8.400572 7 C py 157 5.177748 6 C py 126 -5.144381 5 C s 130 4.456194 5 C s 158 -4.309470 6 C pz 213 4.153852 8 C s 99 3.267733 4 C py 39 2.912016 2 O s Vector 139 Occ=0.000000D+00 E= 9.904001D-01 MO Center= 1.3D-01, -4.1D-01, 3.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.774774 7 C s 155 -12.216378 6 C s 97 -9.542969 4 C s 126 9.537139 5 C s 213 -8.627748 8 C s 68 7.808587 3 C s 186 7.528031 7 C py 130 7.136119 5 C s 216 -6.935313 8 C pz 214 -5.564826 8 C px Vector 140 Occ=0.000000D+00 E= 1.007512D+00 MO Center= -8.8D-02, -6.0D-02, -4.3D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.840246 7 C s 126 13.230074 5 C s 213 -12.937389 8 C s 155 -12.786080 6 C s 97 -12.370895 4 C s 216 -8.438550 8 C pz 68 7.874323 3 C s 71 7.028915 3 C pz 186 6.930922 7 C py 214 -5.867019 8 C px Vector 141 Occ=0.000000D+00 E= 1.033084D+00 MO Center= 1.8D-02, 4.5D-01, 2.0D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 15.354845 8 C s 97 13.289415 4 C s 126 -11.684542 5 C s 68 -11.336712 3 C s 184 -9.067740 7 C s 155 8.521185 6 C s 70 6.518554 3 C py 99 -6.249006 4 C py 101 -5.876216 4 C s 71 -5.526595 3 C pz Vector 142 Occ=0.000000D+00 E= 1.038683D+00 MO Center= 3.4D-01, -3.4D-01, 4.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.451828 3 C s 213 -11.034393 8 C s 215 -6.573382 8 C py 70 -5.560262 3 C py 126 5.323972 5 C s 155 -5.025052 6 C s 184 5.032445 7 C s 101 3.883608 4 C s 217 -3.725336 8 C s 186 3.610220 7 C py Vector 143 Occ=0.000000D+00 E= 1.046348D+00 MO Center= -4.3D-01, -1.3D-03, -2.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.868190 3 C s 213 -10.979638 8 C s 215 -6.522034 8 C py 70 -5.966442 3 C py 184 5.919293 7 C s 126 5.686908 5 C s 155 -4.627713 6 C s 101 3.651288 4 C s 186 3.605803 7 C py 130 -2.697034 5 C s Vector 144 Occ=0.000000D+00 E= 1.055205D+00 MO Center= -1.2D+00, 7.8D-01, -8.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 9.920266 8 C s 97 9.601227 4 C s 126 -8.058653 5 C s 155 7.455372 6 C s 184 -7.209838 7 C s 246 6.834983 9 O s 68 -6.581826 3 C s 71 -5.135799 3 C pz 43 -4.933633 2 O s 70 4.831629 3 C py Vector 145 Occ=0.000000D+00 E= 1.064494D+00 MO Center= -1.0D+00, -2.1D-01, -8.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.574578 3 C s 246 -8.346569 9 O s 217 5.798493 8 C s 215 -4.755638 8 C py 188 4.578405 7 C s 219 -4.560546 8 C py 130 -4.420574 5 C s 191 4.232700 7 C pz 242 3.934371 9 O s 161 3.880948 6 C py Vector 146 Occ=0.000000D+00 E= 1.074300D+00 MO Center= -5.6D-02, -3.1D-01, -2.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 12.807645 8 C s 68 -10.406533 3 C s 184 -8.295642 7 C s 159 8.146785 6 C s 130 -8.005701 5 C s 126 -7.174380 5 C s 70 6.236546 3 C py 188 5.296232 7 C s 161 5.123536 6 C py 215 4.210848 8 C py Vector 147 Occ=0.000000D+00 E= 1.081663D+00 MO Center= -5.4D-01, 2.9D-01, -3.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -5.372820 8 C s 184 5.255946 7 C s 68 5.200071 3 C s 126 4.039865 5 C s 217 3.537278 8 C s 97 -3.352794 4 C s 186 3.099683 7 C py 216 -3.066874 8 C pz 155 -2.538904 6 C s 101 -2.480461 4 C s Vector 148 Occ=0.000000D+00 E= 1.103643D+00 MO Center= -1.2D-01, 8.0D-01, -3.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.069427 3 C s 39 6.877974 2 O s 97 -6.664453 4 C s 155 -6.491556 6 C s 213 -5.214588 8 C s 43 -4.555766 2 O s 126 3.568787 5 C s 130 -2.600773 5 C s 188 2.567579 7 C s 151 2.316717 6 C s Vector 149 Occ=0.000000D+00 E= 1.117835D+00 MO Center= -2.4D-01, 4.6D-02, -1.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -6.044569 8 C s 68 5.882921 3 C s 97 -5.761261 4 C s 184 3.840157 7 C s 155 -3.518377 6 C s 126 2.859891 5 C s 69 2.800399 3 C px 71 2.638141 3 C pz 100 2.187790 4 C pz 216 -2.141552 8 C pz Vector 150 Occ=0.000000D+00 E= 1.134895D+00 MO Center= -4.5D-01, -2.0D-01, -6.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 9.661630 8 C s 126 -7.940289 5 C s 97 6.259478 4 C s 159 5.312080 6 C s 68 -5.086502 3 C s 184 -4.850410 7 C s 155 4.523066 6 C s 220 -3.869947 8 C pz 246 -3.369785 9 O s 99 -3.311401 4 C py Vector 151 Occ=0.000000D+00 E= 1.143472D+00 MO Center= 7.0D-02, 8.8D-02, -2.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 18.279715 3 C s 10 -7.960495 1 C s 184 -7.317893 7 C s 159 6.260675 6 C s 215 -5.740643 8 C py 43 5.422912 2 O s 242 -4.100874 9 O s 101 -3.644600 4 C s 155 -3.613741 6 C s 100 3.293105 4 C pz Vector 152 Occ=0.000000D+00 E= 1.158129D+00 MO Center= 1.5D-01, -2.3D-01, 5.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.268931 5 C s 242 -4.499964 9 O s 213 4.136731 8 C s 100 -4.071328 4 C pz 97 -3.496164 4 C s 159 -3.122102 6 C s 98 -2.621286 4 C px 180 -2.629224 7 C s 215 -2.380517 8 C py 201 -2.103087 7 C dyy Vector 153 Occ=0.000000D+00 E= 1.175869D+00 MO Center= -2.8D-01, 2.0D-01, -6.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.730678 1 C s 184 -5.734289 7 C s 68 5.661551 3 C s 43 -5.043445 2 O s 159 4.122780 6 C s 155 3.272142 6 C s 217 -3.156280 8 C s 186 -2.624170 7 C py 215 -2.533427 8 C py 242 2.358249 9 O s Vector 154 Occ=0.000000D+00 E= 1.179386D+00 MO Center= -6.8D-01, 7.1D-01, -4.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 12.353952 8 C s 159 -8.881256 6 C s 97 8.160271 4 C s 101 -7.417752 4 C s 130 7.376402 5 C s 191 4.786642 7 C pz 184 -4.755755 7 C s 126 4.553526 5 C s 242 4.337554 9 O s 220 4.211860 8 C pz Vector 155 Occ=0.000000D+00 E= 1.183137D+00 MO Center= 1.4D-01, -5.3D-01, 1.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.515011 4 C s 126 -5.825988 5 C s 69 -4.271911 3 C px 71 -4.144534 3 C pz 99 -3.588465 4 C py 10 -3.516578 1 C s 217 2.810422 8 C s 159 -2.630981 6 C s 242 2.537142 9 O s 157 2.027810 6 C py Vector 156 Occ=0.000000D+00 E= 1.197957D+00 MO Center= -4.3D-01, 1.8D-01, -3.6D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 -14.744241 8 C s 101 13.529345 4 C s 126 -8.734584 5 C s 130 -7.928972 5 C s 191 -7.170012 7 C pz 159 6.573031 6 C s 161 -6.575997 6 C py 213 6.569149 8 C s 10 -6.416105 1 C s 104 5.982949 4 C pz Vector 157 Occ=0.000000D+00 E= 1.216399D+00 MO Center= 2.6D-01, -2.8D-01, 4.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 7.918172 5 C s 126 7.416757 5 C s 184 -6.942864 7 C s 213 -6.092703 8 C s 71 -4.820849 3 C pz 246 4.796021 9 O s 100 -4.689518 4 C pz 188 -4.354446 7 C s 220 4.204958 8 C pz 69 -4.078039 3 C px Vector 158 Occ=0.000000D+00 E= 1.228998D+00 MO Center= 3.1D-01, -1.1D-01, 3.2D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.412427 4 C s 101 -6.274142 4 C s 217 5.305148 8 C s 191 4.215403 7 C pz 39 -3.704242 2 O s 155 -3.571299 6 C s 68 3.496561 3 C s 161 3.493120 6 C py 132 3.117301 5 C py 93 -2.973673 4 C s Vector 159 Occ=0.000000D+00 E= 1.238137D+00 MO Center= 4.7D-01, -7.8D-01, 7.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.705117 5 C s 213 -11.698758 8 C s 97 -9.423057 4 C s 184 8.474670 7 C s 187 -8.224121 7 C pz 217 7.591226 8 C s 159 -6.843458 6 C s 216 -6.069619 8 C pz 157 -5.685123 6 C py 10 -5.427563 1 C s Vector 160 Occ=0.000000D+00 E= 1.246179D+00 MO Center= -7.6D-03, -3.0D-01, -1.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 11.779992 9 O s 68 -8.414533 3 C s 155 8.133427 6 C s 215 7.912955 8 C py 159 -7.495468 6 C s 217 6.820105 8 C s 126 -6.472436 5 C s 216 5.581639 8 C pz 213 5.171798 8 C s 214 4.671668 8 C px Vector 161 Occ=0.000000D+00 E= 1.262782D+00 MO Center= -1.3D-01, 1.6D-01, -4.3D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.754634 5 C s 130 -8.934412 5 C s 213 8.488022 8 C s 155 -7.723301 6 C s 101 5.347287 4 C s 188 4.642985 7 C s 157 -4.300807 6 C py 104 4.147624 4 C pz 217 -3.453809 8 C s 209 -3.178990 8 C s Vector 162 Occ=0.000000D+00 E= 1.275213D+00 MO Center= -1.2D-01, 1.8D-01, 1.3D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.658287 3 C s 126 6.217287 5 C s 97 -5.295418 4 C s 130 -5.222809 5 C s 184 4.440223 7 C s 188 3.720122 7 C s 186 2.782450 7 C py 74 2.524181 3 C py 155 -2.429208 6 C s 191 2.323405 7 C pz Vector 163 Occ=0.000000D+00 E= 1.284197D+00 MO Center= 1.2D-01, 2.9D-01, 1.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.704017 3 C s 213 -5.694177 8 C s 184 3.501372 7 C s 126 3.377484 5 C s 70 -3.226947 3 C py 155 -3.021554 6 C s 215 -2.630186 8 C py 73 2.294623 3 C px 40 2.185599 2 O px 186 2.121598 7 C py Vector 164 Occ=0.000000D+00 E= 1.293788D+00 MO Center= -1.9D-01, 3.0D-01, -2.0D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.611039 3 C s 126 3.527212 5 C s 97 -2.839344 4 C s 216 -2.569300 8 C pz 242 -2.199862 9 O s 214 -1.933343 8 C px 14 1.842106 1 C s 184 1.755810 7 C s 217 -1.756524 8 C s 87 -1.660850 3 C dzz Vector 165 Occ=0.000000D+00 E= 1.308075D+00 MO Center= -6.3D-01, 5.8D-01, -4.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.833204 1 C s 184 4.713373 7 C s 155 -3.486092 6 C s 10 3.070401 1 C s 70 -3.039030 3 C py 101 2.410532 4 C s 126 2.381531 5 C s 186 2.341474 7 C py 11 2.328299 1 C px 158 2.313639 6 C pz Vector 166 Occ=0.000000D+00 E= 1.330889D+00 MO Center= 3.6D-01, -3.9D-03, 5.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.187486 7 C s 155 -7.531830 6 C s 126 7.224481 5 C s 70 -5.026752 3 C py 101 4.984843 4 C s 10 4.651221 1 C s 100 -4.638776 4 C pz 242 -4.649581 9 O s 161 -4.613588 6 C py 216 -4.623142 8 C pz Vector 167 Occ=0.000000D+00 E= 1.338907D+00 MO Center= -2.2D-01, 3.0D-01, 9.7D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.640425 3 C s 97 -7.599861 4 C s 184 -6.854415 7 C s 10 5.776626 1 C s 213 -5.786519 8 C s 70 -5.627470 3 C py 215 -5.102336 8 C py 71 4.184031 3 C pz 130 -4.130067 5 C s 126 3.829307 5 C s Vector 168 Occ=0.000000D+00 E= 1.347840D+00 MO Center= 8.0D-02, 3.0D-01, 3.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 9.626005 6 C s 159 -8.006084 6 C s 184 -7.974139 7 C s 217 7.556865 8 C s 68 7.255346 3 C s 39 -5.255577 2 O s 191 4.466910 7 C pz 10 4.435480 1 C s 161 4.157097 6 C py 187 -3.692360 7 C pz Vector 169 Occ=0.000000D+00 E= 1.360820D+00 MO Center= 2.4D-01, 1.8D-01, 5.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 13.841477 8 C s 126 -12.186799 5 C s 217 -6.162992 8 C s 157 5.944559 6 C py 187 5.894274 7 C pz 216 4.851523 8 C pz 68 -4.715679 3 C s 70 4.563066 3 C py 97 4.427612 4 C s 39 -4.239999 2 O s Vector 170 Occ=0.000000D+00 E= 1.368405D+00 MO Center= 2.4D-01, 8.8D-01, 5.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 15.327846 3 C s 130 10.659734 5 C s 97 -7.794217 4 C s 101 -7.715178 4 C s 217 7.091431 8 C s 155 -4.851028 6 C s 128 -4.454348 5 C py 100 4.314615 4 C pz 71 4.138418 3 C pz 104 -3.885523 4 C pz Vector 171 Occ=0.000000D+00 E= 1.375186D+00 MO Center= 5.0D-02, 6.7D-01, 2.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 15.609898 8 C s 184 -7.654458 7 C s 68 -7.088244 3 C s 97 -5.343219 4 C s 70 4.996539 3 C py 186 -4.136332 7 C py 10 3.961706 1 C s 101 -3.418439 4 C s 14 3.351693 1 C s 161 3.028652 6 C py Vector 172 Occ=0.000000D+00 E= 1.384868D+00 MO Center= 3.7D-01, -1.4D-01, 7.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 12.331487 6 C s 184 -12.061096 7 C s 217 9.578961 8 C s 159 -6.939400 6 C s 97 -6.092907 4 C s 186 -6.045468 7 C py 213 5.372404 8 C s 10 -5.020044 1 C s 161 4.994240 6 C py 191 4.709403 7 C pz Vector 173 Occ=0.000000D+00 E= 1.399168D+00 MO Center= 3.4D-01, -2.0D-01, 6.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -12.899415 7 C s 68 11.744674 3 C s 215 -7.197432 8 C py 217 -6.043407 8 C s 162 -5.638048 6 C pz 97 -5.370681 4 C s 101 5.110225 4 C s 187 4.703035 7 C pz 70 -4.652950 3 C py 132 -4.666252 5 C py Vector 174 Occ=0.000000D+00 E= 1.412372D+00 MO Center= 2.2D-01, 2.4D-01, 5.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.631158 5 C s 155 -14.091462 6 C s 159 10.136161 6 C s 217 -8.129401 8 C s 68 -7.277214 3 C s 70 -6.773814 3 C py 100 -4.613128 4 C pz 215 -4.484750 8 C py 191 -4.314801 7 C pz 187 3.388227 7 C pz Vector 175 Occ=0.000000D+00 E= 1.423261D+00 MO Center= 8.7D-02, -2.8D-01, 1.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.108017 3 C s 70 -8.315815 3 C py 97 8.140181 4 C s 126 -7.008068 5 C s 215 -6.965022 8 C py 130 6.886399 5 C s 213 -6.128496 8 C s 71 -6.083844 3 C pz 69 -5.775487 3 C px 100 -4.676724 4 C pz Vector 176 Occ=0.000000D+00 E= 1.448565D+00 MO Center= 1.8D-01, -3.1D-01, 4.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 11.380254 8 C s 68 -8.377393 3 C s 184 -7.766602 7 C s 70 6.895236 3 C py 215 5.837466 8 C py 97 4.542305 4 C s 216 3.897916 8 C pz 71 -3.358979 3 C pz 39 -3.281984 2 O s 242 2.983282 9 O s Vector 177 Occ=0.000000D+00 E= 1.450644D+00 MO Center= 6.9D-02, -1.0D-01, 2.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 8.313061 3 C py 215 7.684901 8 C py 213 6.760497 8 C s 68 -5.046278 3 C s 10 -3.960146 1 C s 101 3.251055 4 C s 132 -3.112629 5 C py 160 -2.697136 6 C px 283 -2.509328 12 H s 187 -2.416595 7 C pz Vector 178 Occ=0.000000D+00 E= 1.455572D+00 MO Center= -8.7D-01, 7.1D-01, -1.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 14.526045 8 C s 217 -9.224608 8 C s 68 -7.804880 3 C s 101 6.412993 4 C s 159 6.413462 6 C s 184 -6.082370 7 C s 70 5.939709 3 C py 126 5.503497 5 C s 130 -4.967023 5 C s 191 -4.979262 7 C pz Vector 179 Occ=0.000000D+00 E= 1.487417D+00 MO Center= 1.2D-01, -1.8D-01, 1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -23.861922 8 C s 184 22.252163 7 C s 130 11.537544 5 C s 155 -10.085828 6 C s 68 6.631648 3 C s 10 6.214311 1 C s 186 6.118266 7 C py 216 -5.581988 8 C pz 188 -5.145789 7 C s 214 -5.025137 8 C px Vector 180 Occ=0.000000D+00 E= 1.493131D+00 MO Center= -8.4D-01, 1.0D+00, -7.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 17.370037 1 C s 68 -14.734389 3 C s 126 -8.556435 5 C s 213 7.388030 8 C s 155 6.300148 6 C s 215 5.228238 8 C py 97 5.111521 4 C s 39 4.889807 2 O s 6 -4.661089 1 C s 14 4.431612 1 C s Vector 181 Occ=0.000000D+00 E= 1.506295D+00 MO Center= -1.1D-01, 2.4D-01, 5.3D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.508155 6 C s 217 -7.484711 8 C s 10 6.595178 1 C s 71 -6.359657 3 C pz 216 6.151424 8 C pz 39 -5.913105 2 O s 97 5.937605 4 C s 242 5.470399 9 O s 214 5.376311 8 C px 213 4.876168 8 C s Vector 182 Occ=0.000000D+00 E= 1.507603D+00 MO Center= -3.2D-01, -9.9D-01, -2.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 14.072664 5 C s 188 -9.751786 7 C s 159 8.285455 6 C s 68 7.886815 3 C s 213 -7.826578 8 C s 217 -7.561890 8 C s 161 -7.361851 6 C py 97 -7.313783 4 C s 191 -7.020433 7 C pz 246 5.211009 9 O s Vector 183 Occ=0.000000D+00 E= 1.517925D+00 MO Center= 3.7D-01, -1.1D+00, 6.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 16.602462 6 C s 217 -12.469477 8 C s 68 -8.747062 3 C s 213 8.392110 8 C s 97 6.545997 4 C s 10 -6.123373 1 C s 130 -6.024725 5 C s 161 5.888262 6 C py 190 -5.422616 7 C py 155 -4.575572 6 C s Vector 184 Occ=0.000000D+00 E= 1.543225D+00 MO Center= 5.2D-01, 5.8D-01, 6.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 22.710487 4 C s 130 22.612970 5 C s 126 -21.100090 5 C s 155 17.633539 6 C s 68 -17.131282 3 C s 184 -13.393610 7 C s 213 12.938402 8 C s 217 10.403444 8 C s 159 -10.037483 6 C s 188 -10.029091 7 C s Vector 185 Occ=0.000000D+00 E= 1.567648D+00 MO Center= -9.1D-01, 7.7D-01, -4.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.188193 3 C s 159 7.051807 6 C s 130 5.283116 5 C s 6 5.053247 1 C s 213 -5.078358 8 C s 74 -4.250190 3 C py 103 3.578770 4 C py 184 3.347740 7 C s 104 -3.181225 4 C pz 29 3.122600 1 C dzz Vector 186 Occ=0.000000D+00 E= 1.577821D+00 MO Center= -5.2D-01, 1.9D-01, -1.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 18.027046 3 C s 213 -17.621967 8 C s 97 -17.209241 4 C s 184 16.937530 7 C s 155 -10.570930 6 C s 126 10.474491 5 C s 71 8.325951 3 C pz 216 -6.800663 8 C pz 39 6.102928 2 O s 69 5.561487 3 C px Vector 187 Occ=0.000000D+00 E= 1.581557D+00 MO Center= -5.8D-02, -1.5D-01, -6.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.125064 4 C s 130 -5.327971 5 C s 104 4.994160 4 C pz 159 -4.692663 6 C s 155 -4.567029 6 C s 39 -3.985975 2 O s 190 3.994432 7 C py 74 3.788217 3 C py 68 -3.680511 3 C s 103 -3.469795 4 C py Vector 188 Occ=0.000000D+00 E= 1.664303D+00 MO Center= 3.1D-01, 1.6D-01, 1.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 8.950847 8 C s 68 -7.496709 3 C s 70 6.582904 3 C py 215 5.310581 8 C py 101 -4.865192 4 C s 132 4.567604 5 C py 217 4.230376 8 C s 100 3.971866 4 C pz 184 -3.642466 7 C s 161 3.535846 6 C py Vector 189 Occ=0.000000D+00 E= 1.670581D+00 MO Center= 5.6D-01, 8.9D-02, 7.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.004954 1 C s 213 7.901100 8 C s 130 -6.941284 5 C s 155 6.603759 6 C s 43 -5.275527 2 O s 184 -5.171962 7 C s 6 -4.948935 1 C s 71 -4.418287 3 C pz 101 4.105509 4 C s 97 3.912206 4 C s Vector 190 Occ=0.000000D+00 E= 1.684673D+00 MO Center= 7.4D-01, 3.6D-02, 8.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.197963 1 C s 130 7.023668 5 C s 188 -4.281453 7 C s 43 -3.385274 2 O s 6 -3.363965 1 C s 293 3.335929 13 H s 161 -3.145267 6 C py 157 3.124963 6 C py 184 3.083128 7 C s 100 -3.059054 4 C pz Vector 191 Occ=0.000000D+00 E= 1.700033D+00 MO Center= -1.0D-01, 7.3D-01, 2.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.603974 1 C s 101 -8.214920 4 C s 6 -6.248786 1 C s 97 6.270011 4 C s 159 6.021067 6 C s 161 5.631316 6 C py 104 -5.224396 4 C pz 132 4.799343 5 C py 29 -4.605686 1 C dzz 70 4.609158 3 C py Vector 192 Occ=0.000000D+00 E= 1.817678D+00 MO Center= 3.1D-01, 8.8D-02, 1.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 -3.894068 8 C s 101 3.868197 4 C s 68 -3.278677 3 C s 100 -2.574552 4 C pz 313 2.587310 15 H s 71 -2.377861 3 C pz 213 2.217562 8 C s 132 -2.149167 5 C py 230 -2.125335 8 C dyy 128 2.107691 5 C py Vector 193 Occ=0.000000D+00 E= 1.840631D+00 MO Center= 7.0D-02, -7.7D-01, -1.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.900675 7 C s 159 4.775679 6 C s 39 3.616847 2 O s 155 -3.455148 6 C s 200 3.090351 7 C dxz 213 -3.029744 8 C s 216 -2.999216 8 C pz 101 -2.961943 4 C s 190 -2.699840 7 C py 104 -2.391958 4 C pz Vector 194 Occ=0.000000D+00 E= 1.883465D+00 MO Center= -6.4D-01, -1.1D+00, -9.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.230391 1 C s 184 1.914943 7 C s 217 -1.904875 8 C s 43 -1.782137 2 O s 101 1.630836 4 C s 257 1.424891 9 O dxy 213 -1.372546 8 C s 228 -1.331379 8 C dxy 6 -1.313245 1 C s 83 -1.038320 3 C dxy Vector 195 Occ=0.000000D+00 E= 1.907505D+00 MO Center= -5.4D-01, -5.7D-02, -8.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 5.274521 8 C s 68 -4.779503 3 C s 184 -3.874663 7 C s 64 2.887608 3 C s 126 -2.636840 5 C s 39 -2.497142 2 O s 85 2.318767 3 C dyy 155 2.255088 6 C s 70 2.190625 3 C py 130 2.112084 5 C s Vector 196 Occ=0.000000D+00 E= 1.983999D+00 MO Center= 1.9D-01, -7.7D-01, 2.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 5.565117 8 C s 184 -4.100580 7 C s 39 -3.795014 2 O s 70 3.592968 3 C py 155 3.415983 6 C s 85 3.389567 3 C dyy 64 3.340101 3 C s 230 -3.263072 8 C dyy 187 -2.924389 7 C pz 199 2.851326 7 C dxy Vector 197 Occ=0.000000D+00 E= 1.994555D+00 MO Center= 9.8D-01, -1.1D-01, 1.1D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.988859 5 C s 157 -3.384346 6 C py 97 -2.957930 4 C s 115 -2.501312 4 C dyz 184 -2.496553 7 C s 144 -2.452511 5 C dyz 39 2.329404 2 O s 172 2.118250 6 C dyy 143 2.056340 5 C dyy 209 2.039064 8 C s Vector 198 Occ=0.000000D+00 E= 2.010773D+00 MO Center= 8.0D-01, -2.3D-01, 9.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 4.197523 6 C dyz 213 -4.206100 8 C s 144 4.118538 5 C dyz 143 -4.041188 5 C dyy 172 3.907133 6 C dyy 68 3.698232 3 C s 170 3.643894 6 C dxy 209 3.641299 8 C s 180 -3.561745 7 C s 113 3.336438 4 C dxz Vector 199 Occ=0.000000D+00 E= 2.046430D+00 MO Center= -3.7D-01, 5.3D-01, -5.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.072240 6 C s 217 -3.147796 8 C s 180 -2.830262 7 C s 216 2.776594 8 C pz 201 -2.676357 7 C dyy 93 2.559719 4 C s 64 -2.519729 3 C s 209 2.499049 8 C s 184 -2.468250 7 C s 10 -2.409519 1 C s Vector 200 Occ=0.000000D+00 E= 2.082571D+00 MO Center= -4.4D-01, 3.4D-01, -7.0D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -4.840525 8 C s 97 -4.787717 4 C s 39 4.662588 2 O s 68 4.684523 3 C s 71 3.647817 3 C pz 184 3.566398 7 C s 126 3.509955 5 C s 43 3.056900 2 O s 216 -2.850794 8 C pz 70 -2.489761 3 C py Vector 201 Occ=0.000000D+00 E= 2.204092D+00 MO Center= -4.2D-02, 3.8D-01, -4.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.461850 2 O s 303 -3.854410 14 H s 201 -3.190635 7 C dyy 184 2.947186 7 C s 213 -2.955676 8 C s 313 2.959833 15 H s 71 2.830367 3 C pz 68 -2.712606 3 C s 293 2.692055 13 H s 173 -2.665643 6 C dyz Vector 202 Occ=0.000000D+00 E= 2.235389D+00 MO Center= -1.8D-01, -2.8D-01, -4.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.060217 3 C s 97 -7.163092 4 C s 159 -5.966035 6 C s 313 -5.419114 15 H s 213 -5.071341 8 C s 217 4.953234 8 C s 201 4.872287 7 C dyy 323 -4.745570 16 H s 126 4.717452 5 C s 231 -4.307499 8 C dyz Vector 203 Occ=0.000000D+00 E= 2.309133D+00 MO Center= -3.3D-01, -2.0D-01, -5.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.696238 6 C s 217 -5.162739 8 C s 323 4.822512 16 H s 39 4.215389 2 O s 242 -3.997487 9 O s 114 3.328683 4 C dyy 293 -3.330322 13 H s 191 -3.216751 7 C pz 86 3.001194 3 C dyz 303 2.845277 14 H s Vector 204 Occ=0.000000D+00 E= 2.368052D+00 MO Center= -2.4D-01, 7.9D-02, -5.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 6.694092 9 O s 68 -4.211964 3 C s 130 4.095462 5 C s 10 3.717374 1 C s 70 -2.657671 3 C py 245 2.520313 9 O pz 201 2.128126 7 C dyy 213 -2.100513 8 C s 40 1.928207 2 O px 126 1.912579 5 C s Vector 205 Occ=0.000000D+00 E= 2.427791D+00 MO Center= -1.9D-01, -1.1D+00, -3.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.337921 6 C s 242 -6.182154 9 O s 217 -5.837570 8 C s 97 -5.199960 4 C s 230 4.803024 8 C dyy 313 -4.746231 15 H s 323 4.682472 16 H s 231 -4.498483 8 C dyz 200 -4.195221 7 C dxz 201 4.190543 7 C dyy Vector 206 Occ=0.000000D+00 E= 2.474248D+00 MO Center= -1.9D-01, -9.1D-02, -5.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 10.729082 9 O s 184 -6.811499 7 C s 201 6.411717 7 C dyy 313 -5.590321 15 H s 213 5.519113 8 C s 155 5.030203 6 C s 180 4.536171 7 C s 209 -4.538070 8 C s 130 4.308751 5 C s 68 -3.812146 3 C s Vector 207 Occ=0.000000D+00 E= 2.537137D+00 MO Center= -4.5D-01, 1.7D-01, -9.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.391301 2 O s 242 -8.208837 9 O s 71 5.362496 3 C pz 216 -5.067844 8 C pz 68 5.035120 3 C s 97 -4.424243 4 C s 87 -4.052515 3 C dzz 184 4.008585 7 C s 84 -3.812044 3 C dxz 213 -3.830164 8 C s Vector 208 Occ=0.000000D+00 E= 2.592626D+00 MO Center= -4.8D-01, -5.3D-01, -7.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 5.661680 3 C dyz 161 4.734474 6 C py 231 4.113132 8 C dyz 39 4.013172 2 O s 101 -4.031158 4 C s 188 3.683048 7 C s 217 3.636102 8 C s 83 3.563605 3 C dxy 191 3.462520 7 C pz 132 3.145336 5 C py Vector 209 Occ=0.000000D+00 E= 2.656055D+00 MO Center= 5.7D-01, -1.7D-01, 7.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.790113 1 C s 97 1.721707 4 C s 74 -1.384518 3 C py 73 1.295279 3 C px 69 -1.255366 3 C px 72 -1.243666 3 C s 217 -1.162000 8 C s 159 1.131642 6 C s 10 1.060858 1 C s 231 0.963784 8 C dyz Vector 210 Occ=0.000000D+00 E= 2.668050D+00 MO Center= -1.7D+00, 1.2D+00, -7.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.317196 4 C s 217 -8.279073 8 C s 130 -5.716632 5 C s 104 4.986895 4 C pz 132 -4.688334 5 C py 70 -4.440096 3 C py 191 -4.270031 7 C pz 161 -3.952578 6 C py 102 3.642664 4 C px 72 3.432766 3 C s Vector 211 Occ=0.000000D+00 E= 2.755761D+00 MO Center= -6.2D-01, -1.4D+00, -8.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 6.218046 8 C s 159 3.942376 6 C s 70 2.882890 3 C py 231 2.869046 8 C dyz 242 2.558715 9 O s 246 -2.273648 9 O s 215 2.165752 8 C py 132 2.068073 5 C py 86 2.035992 3 C dyz 228 2.027557 8 C dxy Vector 212 Occ=0.000000D+00 E= 2.779983D+00 MO Center= -1.5D+00, 1.4D+00, -1.1D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 263 4.185731 10 H s 68 -3.599476 3 C s 43 2.854666 2 O s 39 2.438459 2 O s 69 2.366576 3 C px 13 2.262278 1 C pz 130 -2.176674 5 C s 71 2.161178 3 C pz 159 -1.800372 6 C s 6 -1.630140 1 C s Vector 213 Occ=0.000000D+00 E= 2.811204D+00 MO Center= 1.1D+00, -2.5D-01, 1.3D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 1.043616 6 C px 14 -0.933280 1 C s 74 0.921995 3 C py 101 0.853165 4 C s 94 -0.835153 4 C px 72 0.807833 3 C s 148 -0.778375 6 C px 130 -0.765423 5 C s 154 -0.723438 6 C pz 104 0.702497 4 C pz Vector 214 Occ=0.000000D+00 E= 2.840479D+00 MO Center= 8.5D-01, -8.6D-01, 1.1D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 1.119241 7 C px 10 0.991306 1 C s 123 -0.832142 5 C px 177 -0.802427 7 C px 183 -0.785617 7 C pz 217 -0.727248 8 C s 159 0.697594 6 C s 119 0.623852 5 C px 6 -0.619582 1 C s 218 -0.604728 8 C px Vector 215 Occ=0.000000D+00 E= 2.860375D+00 MO Center= -6.6D-02, -1.6D-02, -7.8D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.008480 1 C s 159 1.998971 6 C s 6 -1.537030 1 C s 263 1.420586 10 H s 283 1.310243 12 H s 161 1.202925 6 C py 104 -1.175197 4 C pz 75 1.109492 3 C pz 210 -1.098465 8 C px 132 1.057167 5 C py Vector 216 Occ=0.000000D+00 E= 2.889386D+00 MO Center= 1.3D-01, 5.0D-01, -1.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.329012 1 C s 73 2.348653 3 C px 263 2.257827 10 H s 101 -1.541871 4 C s 75 1.425525 3 C pz 6 -1.402874 1 C s 191 1.390028 7 C pz 74 -1.312005 3 C py 65 1.254171 3 C px 161 1.226061 6 C py Vector 217 Occ=0.000000D+00 E= 2.892052D+00 MO Center= 9.3D-01, -1.2D+00, 1.3D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.129583 7 C s 313 3.929437 15 H s 68 3.788655 3 C s 303 3.617296 14 H s 186 3.516953 7 C py 213 -3.307807 8 C s 215 -3.113178 8 C py 159 2.945028 6 C s 216 -2.360066 8 C pz 242 -2.324957 9 O s Vector 218 Occ=0.000000D+00 E= 2.986207D+00 MO Center= 4.9D-01, 8.3D-01, 4.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.223745 4 C s 293 4.585003 13 H s 99 -3.938485 4 C py 303 -3.401134 14 H s 93 -2.941177 4 C s 155 -2.941679 6 C s 159 -2.908185 6 C s 43 -2.606221 2 O s 39 2.568995 2 O s 217 2.411942 8 C s Vector 219 Occ=0.000000D+00 E= 3.007952D+00 MO Center= -7.9D-01, 7.1D-01, -3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.931091 7 C s 213 -3.581657 8 C s 283 -2.995536 12 H s 273 -2.816866 11 H s 10 2.582716 1 C s 155 -2.157952 6 C s 14 -2.120608 1 C s 6 2.080813 1 C s 216 -1.981147 8 C pz 242 -1.921570 9 O s Vector 220 Occ=0.000000D+00 E= 3.019933D+00 MO Center= 3.5D-01, -6.3D-02, 3.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 3.461444 8 C s 39 3.023330 2 O s 159 -2.554103 6 C s 68 2.400760 3 C s 43 -1.933557 2 O s 191 1.933724 7 C pz 97 -1.842852 4 C s 6 -1.574545 1 C s 263 1.367720 10 H s 189 1.331548 7 C px Vector 221 Occ=0.000000D+00 E= 3.061621D+00 MO Center= -1.2D-01, 6.3D-01, -2.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.950667 2 O s 68 6.733189 3 C s 213 -6.725275 8 C s 97 -6.264003 4 C s 70 -4.319571 3 C py 10 4.187319 1 C s 99 4.101208 4 C py 126 3.226716 5 C s 43 -2.872297 2 O s 293 -2.876115 13 H s Vector 222 Occ=0.000000D+00 E= 3.094730D+00 MO Center= 4.3D-01, 8.3D-03, 5.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.419925 2 O s 68 2.976344 3 C s 97 -2.685369 4 C s 99 1.957544 4 C py 213 -1.749646 8 C s 242 1.755080 9 O s 273 1.629726 11 H s 70 -1.490269 3 C py 293 -1.406244 13 H s 6 -1.360763 1 C s Vector 223 Occ=0.000000D+00 E= 3.127224D+00 MO Center= 8.6D-02, 2.6D-01, 3.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.540501 9 O s 10 -2.227920 1 C s 184 -2.207756 7 C s 273 2.010454 11 H s 283 1.563782 12 H s 155 1.393596 6 C s 43 1.353208 2 O s 246 -1.251745 9 O s 159 -1.112236 6 C s 186 -1.014932 7 C py Vector 224 Occ=0.000000D+00 E= 3.151136D+00 MO Center= -1.4D+00, 1.0D+00, -7.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 3.398825 8 C s 242 2.922963 9 O s 273 -2.482883 11 H s 159 -2.188441 6 C s 101 -2.166255 4 C s 246 -2.138635 9 O s 191 1.613705 7 C pz 39 -1.557800 2 O s 219 -1.543397 8 C py 130 1.518678 5 C s Vector 225 Occ=0.000000D+00 E= 3.162160D+00 MO Center= 2.8D-01, -2.5D-01, 5.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.702121 3 C s 242 2.229707 9 O s 10 -2.161219 1 C s 130 1.682311 5 C s 39 -1.537345 2 O s 101 -1.477439 4 C s 273 1.333581 11 H s 69 -1.309725 3 C px 283 1.092917 12 H s 74 -1.023318 3 C py Vector 226 Occ=0.000000D+00 E= 3.171692D+00 MO Center= 4.2D-01, -3.1D-01, 7.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 8.656429 6 C s 184 -8.253644 7 C s 213 5.888474 8 C s 97 4.665291 4 C s 186 -4.635741 7 C py 68 -4.397886 3 C s 313 -3.004063 15 H s 180 2.833977 7 C s 158 -2.762730 6 C pz 151 -2.601952 6 C s Vector 227 Occ=0.000000D+00 E= 3.204911D+00 MO Center= -2.8D-01, 1.6D-01, 2.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.558087 3 C s 213 -5.223165 8 C s 184 4.450671 7 C s 155 -4.347389 6 C s 97 -3.619894 4 C s 242 -2.887424 9 O s 10 -2.585612 1 C s 126 2.551727 5 C s 39 2.362834 2 O s 70 -2.322599 3 C py Vector 228 Occ=0.000000D+00 E= 3.257894D+00 MO Center= -8.3D-01, 4.8D-01, -5.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.709358 7 C s 242 -5.826196 9 O s 10 4.340594 1 C s 213 -4.274195 8 C s 97 -3.775009 4 C s 155 -3.443719 6 C s 71 2.994853 3 C pz 216 -2.838685 8 C pz 14 2.770679 1 C s 126 2.555952 5 C s Vector 229 Occ=0.000000D+00 E= 3.278283D+00 MO Center= -6.2D-02, -2.8D-01, 1.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 6.074438 9 O s 213 3.118788 8 C s 184 -2.746224 7 C s 217 2.705491 8 C s 68 -2.546463 3 C s 97 2.410861 4 C s 155 2.330060 6 C s 186 -2.298706 7 C py 101 -2.131915 4 C s 215 2.091082 8 C py Vector 230 Occ=0.000000D+00 E= 3.287650D+00 MO Center= 6.3D-01, -4.1D-01, 7.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.327188 7 C s 242 -3.905661 9 O s 216 -3.264208 8 C pz 186 2.983019 7 C py 155 -2.625901 6 C s 68 2.566730 3 C s 97 -2.519464 4 C s 214 -2.180624 8 C px 71 1.853263 3 C pz 103 -1.738097 4 C py Vector 231 Occ=0.000000D+00 E= 3.298400D+00 MO Center= 6.4D-01, -2.0D-01, 8.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.761724 3 C s 217 -4.769896 8 C s 242 -4.659226 9 O s 70 -4.163115 3 C py 215 -3.971596 8 C py 159 3.785947 6 C s 99 3.657172 4 C py 293 -3.352545 13 H s 213 -2.928879 8 C s 157 2.885285 6 C py Vector 232 Occ=0.000000D+00 E= 3.321690D+00 MO Center= 7.0D-01, -1.9D-01, 8.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 1.404504 6 C s 10 1.280602 1 C s 213 0.974099 8 C s 293 -0.941845 13 H s 220 -0.916060 8 C pz 199 -0.876249 7 C dxy 283 -0.835112 12 H s 217 -0.814509 8 C s 242 0.791401 9 O s 130 -0.782385 5 C s Vector 233 Occ=0.000000D+00 E= 3.338460D+00 MO Center= 3.8D-01, -6.9D-02, 4.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.724986 3 C s 130 2.825954 5 C s 71 2.585068 3 C pz 159 -2.299419 6 C s 242 -2.195677 9 O s 99 2.075452 4 C py 97 -2.050169 4 C s 180 1.681329 7 C s 303 1.636500 14 H s 188 -1.617220 7 C s Vector 234 Occ=0.000000D+00 E= 3.350304D+00 MO Center= 2.8D-01, -1.6D-02, 5.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.171476 9 O s 159 -1.727506 6 C s 213 1.675851 8 C s 215 1.530082 8 C py 130 -1.258028 5 C s 217 1.195837 8 C s 70 1.151301 3 C py 303 -1.092013 14 H s 190 1.002846 7 C py 10 -0.993758 1 C s Vector 235 Occ=0.000000D+00 E= 3.354050D+00 MO Center= 5.4D-01, -1.3D-01, 6.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 3.258534 3 C py 39 -2.780083 2 O s 100 2.177067 4 C pz 157 -2.111843 6 C py 99 -2.055771 4 C py 130 -1.923944 5 C s 184 1.918135 7 C s 303 -1.896299 14 H s 242 1.810892 9 O s 215 1.678322 8 C py Vector 236 Occ=0.000000D+00 E= 3.357215D+00 MO Center= 4.3D-02, 1.3D-01, 1.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.622224 3 C s 242 2.764481 9 O s 213 2.115442 8 C s 6 1.784985 1 C s 10 -1.552994 1 C s 159 -1.449332 6 C s 130 1.394929 5 C s 97 -1.364709 4 C s 273 -1.358321 11 H s 263 -1.277887 10 H s Vector 237 Occ=0.000000D+00 E= 3.400124D+00 MO Center= -6.2D-02, 2.3D-01, 1.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.138931 9 O s 155 1.546358 6 C s 263 1.193664 10 H s 97 -1.144580 4 C s 28 0.993065 1 C dyz 126 0.954730 5 C s 86 -0.857050 3 C dyz 93 0.845777 4 C s 214 0.811124 8 C px 39 0.789265 2 O s Vector 238 Occ=0.000000D+00 E= 3.407851D+00 MO Center= 7.3D-01, -5.3D-01, 1.0D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.537540 6 C s 242 4.278382 9 O s 68 -4.126994 3 C s 159 -4.094817 6 C s 217 3.817460 8 C s 186 -3.231649 7 C py 126 2.636694 5 C s 215 2.344771 8 C py 161 2.043815 6 C py 313 -2.004145 15 H s Vector 239 Occ=0.000000D+00 E= 3.417873D+00 MO Center= 2.2D-01, -3.0D-01, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 5.471062 5 C s 184 5.152637 7 C s 188 -4.237187 7 C s 159 -3.863157 6 C s 161 -3.807862 6 C py 97 -3.618265 4 C s 216 -3.396193 8 C pz 213 -3.129868 8 C s 132 -2.449383 5 C py 71 2.428726 3 C pz Vector 240 Occ=0.000000D+00 E= 3.451527D+00 MO Center= -3.7D-01, 2.9D-01, -1.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 3.499220 5 C s 39 -3.002731 2 O s 242 2.009786 9 O s 213 -1.937370 8 C s 70 1.823399 3 C py 246 1.696845 9 O s 188 -1.644686 7 C s 157 -1.508697 6 C py 101 -1.426611 4 C s 215 1.433632 8 C py Vector 241 Occ=0.000000D+00 E= 3.482888D+00 MO Center= -6.8D-02, 2.7D-01, 1.3D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.723251 8 C s 126 -3.504444 5 C s 130 -2.795703 5 C s 97 -2.689305 4 C s 101 2.554628 4 C s 246 -2.523775 9 O s 39 -2.342958 2 O s 113 -2.083418 4 C dxz 209 -2.078801 8 C s 43 2.017118 2 O s Vector 242 Occ=0.000000D+00 E= 3.491759D+00 MO Center= -8.3D-01, 9.8D-01, -5.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.649467 2 O s 97 -5.262213 4 C s 10 -3.394629 1 C s 130 -2.991103 5 C s 213 -2.958934 8 C s 71 2.562145 3 C pz 242 -2.480528 9 O s 216 -2.439323 8 C pz 11 -2.322624 1 C px 184 2.296673 7 C s Vector 243 Occ=0.000000D+00 E= 3.511187D+00 MO Center= 4.4D-01, 1.5D-01, 5.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 8.772416 8 C s 68 -5.124073 3 C s 126 -5.075158 5 C s 184 -4.140865 7 C s 155 4.022290 6 C s 186 -3.536134 7 C py 157 2.288165 6 C py 64 2.115630 3 C s 122 2.086398 5 C s 70 2.069946 3 C py Vector 244 Occ=0.000000D+00 E= 3.523216D+00 MO Center= 2.9D-01, 2.1D-01, 4.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.280629 7 C s 283 1.890143 12 H s 14 1.743353 1 C s 68 -1.734101 3 C s 217 -1.565760 8 C s 101 1.507440 4 C s 155 -1.443141 6 C s 86 -1.405110 3 C dyz 43 1.318883 2 O s 100 -1.297963 4 C pz Vector 245 Occ=0.000000D+00 E= 3.528485D+00 MO Center= 5.5D-02, 2.2D-01, 5.8D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 6.041565 5 C s 39 4.984973 2 O s 126 -4.059066 5 C s 159 3.599982 6 C s 188 -3.094448 7 C s 313 -2.719701 15 H s 71 2.551800 3 C pz 157 2.313966 6 C py 104 -2.296435 4 C pz 155 2.261772 6 C s Vector 246 Occ=0.000000D+00 E= 3.547910D+00 MO Center= -7.5D-02, 3.1D-01, 2.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.301270 5 C s 155 -6.695611 6 C s 213 -6.698074 8 C s 184 5.937652 7 C s 68 4.580358 3 C s 70 -3.853530 3 C py 186 3.871291 7 C py 97 -2.559319 4 C s 122 -2.355181 5 C s 64 -2.258886 3 C s Vector 247 Occ=0.000000D+00 E= 3.557746D+00 MO Center= -5.5D-01, 5.8D-01, -1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.245987 5 C s 184 5.777168 7 C s 155 -5.615436 6 C s 213 -4.564452 8 C s 97 -3.828067 4 C s 186 3.391824 7 C py 68 3.247390 3 C s 101 2.807895 4 C s 70 -2.621132 3 C py 273 2.578004 11 H s Vector 248 Occ=0.000000D+00 E= 3.585620D+00 MO Center= 6.2D-01, -4.5D-01, 7.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.029125 5 C s 155 -4.423215 6 C s 97 -3.954578 4 C s 184 3.611791 7 C s 68 3.592284 3 C s 213 -2.657272 8 C s 186 2.032014 7 C py 293 -1.946226 13 H s 101 1.919118 4 C s 93 1.886856 4 C s Vector 249 Occ=0.000000D+00 E= 3.594358D+00 MO Center= 6.0D-01, -3.4D-01, 7.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.949231 2 O s 126 -1.660786 5 C s 155 1.432101 6 C s 68 1.012477 3 C s 159 0.893655 6 C s 184 -0.812399 7 C s 273 -0.803622 11 H s 127 0.775977 5 C px 29 0.750147 1 C dzz 135 0.710598 5 C dxy Vector 250 Occ=0.000000D+00 E= 3.596726D+00 MO Center= 4.9D-01, 2.9D-01, 5.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 283 1.810804 12 H s 101 -1.586182 4 C s 184 -1.440598 7 C s 161 1.403027 6 C py 217 1.311657 8 C s 39 1.302619 2 O s 126 1.201568 5 C s 8 1.128002 1 C py 132 1.106505 5 C py 12 1.028696 1 C py Vector 251 Occ=0.000000D+00 E= 3.617332D+00 MO Center= 1.3D-01, 1.4D-01, 3.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -7.371940 4 C s 68 7.172052 3 C s 213 -5.669585 8 C s 126 4.793485 5 C s 71 3.607626 3 C pz 39 3.536937 2 O s 184 3.537868 7 C s 155 -3.150494 6 C s 217 -3.069118 8 C s 242 -3.050165 9 O s Vector 252 Occ=0.000000D+00 E= 3.625738D+00 MO Center= -2.3D-02, 2.4D-01, 2.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.239200 5 C s 184 4.169696 7 C s 155 -3.527709 6 C s 263 2.689295 10 H s 101 2.361436 4 C s 161 -2.191771 6 C py 39 -2.133828 2 O s 217 -2.008008 8 C s 186 1.805276 7 C py 158 1.720577 6 C pz Vector 253 Occ=0.000000D+00 E= 3.650818D+00 MO Center= 5.2D-01, -2.9D-01, 7.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.907922 5 C s 97 -4.186706 4 C s 155 -3.532379 6 C s 69 2.138108 3 C px 157 -2.086986 6 C py 71 1.998382 3 C pz 128 -1.550745 5 C py 180 -1.550595 7 C s 99 1.465368 4 C py 200 -1.470169 7 C dxz Vector 254 Occ=0.000000D+00 E= 3.665467D+00 MO Center= 6.4D-01, -3.8D-01, 7.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.923026 5 C s 155 -4.146663 6 C s 97 -3.866235 4 C s 130 3.049285 5 C s 213 3.048154 8 C s 68 2.892340 3 C s 101 -2.391391 4 C s 157 -2.153185 6 C py 231 -2.100054 8 C dyz 128 -1.834969 5 C py Vector 255 Occ=0.000000D+00 E= 3.694189D+00 MO Center= 5.0D-01, 1.3D-01, 7.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.563053 5 C s 213 -11.780226 8 C s 97 -10.539487 4 C s 155 -9.631438 6 C s 184 9.390907 7 C s 68 9.201728 3 C s 99 5.118104 4 C py 39 4.728553 2 O s 71 4.229241 3 C pz 186 4.190031 7 C py Vector 256 Occ=0.000000D+00 E= 3.729848D+00 MO Center= 4.3D-03, 3.0D-01, 1.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.703568 2 O s 100 -2.885232 4 C pz 303 2.730054 14 H s 313 -2.645042 15 H s 43 -2.608915 2 O s 10 2.453892 1 C s 155 2.401323 6 C s 64 -2.239722 3 C s 68 -2.226322 3 C s 201 2.120264 7 C dyy Vector 257 Occ=0.000000D+00 E= 3.740610D+00 MO Center= 1.3D-02, -3.5D-01, 1.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 9.530406 8 C s 126 -7.527103 5 C s 68 -7.090964 3 C s 184 -6.848567 7 C s 155 4.934234 6 C s 216 4.889290 8 C pz 97 4.506657 4 C s 217 -4.476265 8 C s 186 -3.804260 7 C py 214 3.552765 8 C px Vector 258 Occ=0.000000D+00 E= 3.745821D+00 MO Center= -2.3D-01, 6.3D-01, -2.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.136674 3 C s 213 -5.892187 8 C s 126 4.089712 5 C s 70 -2.850436 3 C py 97 -2.738469 4 C s 215 -2.695983 8 C py 184 2.503853 7 C s 155 -2.483001 6 C s 130 2.086546 5 C s 87 -1.782029 3 C dzz Vector 259 Occ=0.000000D+00 E= 3.761935D+00 MO Center= 2.4D-01, -5.1D-01, 2.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 6.208672 8 C s 68 -4.586390 3 C s 126 -4.390367 5 C s 184 -3.352662 7 C s 70 2.900535 3 C py 155 2.412720 6 C s 97 2.326015 4 C s 186 -1.770569 7 C py 39 -1.622340 2 O s 215 1.616600 8 C py Vector 260 Occ=0.000000D+00 E= 3.778019D+00 MO Center= -8.4D-03, 4.1D-01, 6.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.692888 3 C s 213 -5.257483 8 C s 97 -4.964307 4 C s 126 3.946091 5 C s 184 3.002092 7 C s 71 2.596768 3 C pz 186 2.270142 7 C py 155 -2.236152 6 C s 216 -2.014872 8 C pz 172 1.786040 6 C dyy Vector 261 Occ=0.000000D+00 E= 3.828034D+00 MO Center= 4.9D-01, 3.2D-01, 4.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 5.863162 3 C py 213 5.848564 8 C s 184 -3.589674 7 C s 215 3.493133 8 C py 155 2.783864 6 C s 93 -2.219484 4 C s 39 -2.168054 2 O s 113 -2.046863 4 C dxz 71 -2.005273 3 C pz 10 -1.950254 1 C s Vector 262 Occ=0.000000D+00 E= 3.851078D+00 MO Center= -1.0D+00, -4.2D-02, -6.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.115159 3 C dxy 172 0.949208 6 C dyy 116 -0.935779 4 C dzz 228 0.795216 8 C dxy 68 -0.706663 3 C s 93 -0.708704 4 C s 124 0.703107 5 C py 141 -0.668299 5 C dxy 14 0.634083 1 C s 130 0.635990 5 C s Vector 263 Occ=0.000000D+00 E= 3.858278D+00 MO Center= -1.3D+00, 5.1D-02, -8.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.008349 3 C s 69 -1.546463 3 C px 130 -1.525527 5 C s 159 1.414428 6 C s 71 -1.269020 3 C pz 217 -1.203482 8 C s 215 -1.111454 8 C py 228 1.069907 8 C dxy 87 -1.047140 3 C dzz 213 -1.002947 8 C s Vector 264 Occ=0.000000D+00 E= 3.908888D+00 MO Center= 1.4D-01, -1.7D-01, 3.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.142531 4 C s 161 -3.283107 6 C py 132 -3.054502 5 C py 70 -2.976911 3 C py 215 -2.982426 8 C py 85 2.842105 3 C dyy 202 2.582535 7 C dyz 115 2.425051 4 C dyz 104 2.209624 4 C pz 211 -2.199824 8 C py Vector 265 Occ=0.000000D+00 E= 3.967118D+00 MO Center= 7.0D-01, -1.5D+00, 1.2D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -1.282455 8 C s 231 -1.283891 8 C dyz 126 1.235314 5 C s 159 -1.199404 6 C s 14 1.059847 1 C s 86 -1.064932 3 C dyz 155 -1.026194 6 C s 228 -0.896004 8 C dxy 184 0.820520 7 C s 242 0.818336 9 O s Vector 266 Occ=0.000000D+00 E= 3.972902D+00 MO Center= 5.6D-02, -4.8D-01, 3.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.790749 8 C s 126 -4.617650 5 C s 68 -4.230728 3 C s 231 3.355021 8 C dyz 155 3.010294 6 C s 97 2.933572 4 C s 159 2.761677 6 C s 86 2.526470 3 C dyz 217 -2.411620 8 C s 64 2.261659 3 C s Vector 267 Occ=0.000000D+00 E= 3.993379D+00 MO Center= -4.8D-01, 8.6D-01, 1.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.811669 3 C s 213 -2.953560 8 C s 126 2.863054 5 C s 130 -2.721689 5 C s 97 -2.608999 4 C s 231 -2.346777 8 C dyz 215 -2.245920 8 C py 101 2.110915 4 C s 209 1.762903 8 C s 155 -1.744082 6 C s Vector 268 Occ=0.000000D+00 E= 4.011508D+00 MO Center= 7.8D-01, -1.4D+00, 1.2D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.345436 3 C s 126 0.691698 5 C s 316 -0.650269 15 H px 199 0.636547 7 C dxy 213 -0.626939 8 C s 215 -0.628038 8 C py 173 0.606212 6 C dyz 306 0.594541 14 H px 64 -0.564537 3 C s 319 0.562291 15 H px Vector 269 Occ=0.000000D+00 E= 4.015726D+00 MO Center= 6.0D-01, 9.0D-01, 5.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 2.981515 5 C s 213 2.215227 8 C s 126 -2.168627 5 C s 215 1.598588 8 C py 68 -1.509601 3 C s 242 1.493080 9 O s 70 1.471793 3 C py 209 -1.366358 8 C s 101 -1.345031 4 C s 173 -1.346503 6 C dyz Vector 270 Occ=0.000000D+00 E= 4.025058D+00 MO Center= -9.3D-01, 6.2D-01, -6.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.606597 3 C s 213 -2.687972 8 C s 126 2.177728 5 C s 64 -1.623335 3 C s 159 1.555005 6 C s 70 -1.515163 3 C py 173 1.469780 6 C dyz 215 -1.475631 8 C py 170 1.328714 6 C dxy 200 -1.332343 7 C dxz Vector 271 Occ=0.000000D+00 E= 4.037013D+00 MO Center= -5.6D-01, 2.9D-01, -2.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 3.667517 5 C s 213 2.545474 8 C s 173 -1.786387 6 C dyz 126 -1.773073 5 C s 303 -1.757454 14 H s 242 1.680328 9 O s 188 -1.492816 7 C s 115 1.458484 4 C dyz 10 -1.358560 1 C s 170 -1.322303 6 C dxy Vector 272 Occ=0.000000D+00 E= 4.075255D+00 MO Center= -7.3D-03, -5.8D-01, 1.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -5.608949 6 C s 68 5.167652 3 C s 184 5.140303 7 C s 97 -4.907043 4 C s 130 -4.542964 5 C s 213 -4.222461 8 C s 126 4.085733 5 C s 217 -4.048954 8 C s 159 3.861245 6 C s 313 3.847926 15 H s Vector 273 Occ=0.000000D+00 E= 4.111401D+00 MO Center= -5.6D-01, 4.2D-01, 2.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.389880 6 C s 39 3.305105 2 O s 184 -2.596672 7 C s 313 -2.496219 15 H s 101 -2.254980 4 C s 201 2.215320 7 C dyy 104 -1.856334 4 C pz 97 1.831920 4 C s 180 1.737091 7 C s 86 1.646460 3 C dyz Vector 274 Occ=0.000000D+00 E= 4.119632D+00 MO Center= -7.9D-01, 6.3D-01, -6.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 293 -2.704920 13 H s 303 2.696802 14 H s 114 2.566949 4 C dyy 97 -2.161299 4 C s 68 -1.917362 3 C s 173 1.902295 6 C dyz 184 1.741917 7 C s 151 -1.704958 6 C s 93 1.586386 4 C s 174 -1.355165 6 C dzz Vector 275 Occ=0.000000D+00 E= 4.128204D+00 MO Center= -1.1D+00, 8.9D-01, -5.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.393863 7 C s 213 -3.251435 8 C s 70 -2.574353 3 C py 293 2.292478 13 H s 303 -2.285383 14 H s 114 -2.258397 4 C dyy 173 -2.087995 6 C dyz 155 -1.932818 6 C s 100 -1.699973 4 C pz 86 -1.387099 3 C dyz Vector 276 Occ=0.000000D+00 E= 4.146287D+00 MO Center= -1.1D+00, 7.4D-01, -5.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.422108 8 C s 10 3.623868 1 C s 184 -2.711536 7 C s 293 -2.639516 13 H s 101 -2.494867 4 C s 114 2.467994 4 C dyy 217 2.456473 8 C s 86 2.342621 3 C dyz 68 -2.310947 3 C s 39 2.174699 2 O s Vector 277 Occ=0.000000D+00 E= 4.178949D+00 MO Center= 3.8D-01, -5.3D-01, 6.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.958386 8 C s 159 3.643543 6 C s 68 -3.253915 3 C s 126 2.577172 5 C s 229 2.415168 8 C dxz 201 -2.374727 7 C dyy 97 2.110333 4 C s 184 -2.029879 7 C s 217 -1.815936 8 C s 313 1.818542 15 H s Vector 278 Occ=0.000000D+00 E= 4.207592D+00 MO Center= -3.1D-01, -1.6D-01, -8.9D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.432529 7 C s 130 -4.642019 5 C s 201 -3.825793 7 C dyy 155 -3.708084 6 C s 313 3.287048 15 H s 126 3.234416 5 C s 188 2.893538 7 C s 151 2.856422 6 C s 180 -2.830429 7 C s 217 -2.583651 8 C s Vector 279 Occ=0.000000D+00 E= 4.232993D+00 MO Center= 2.1D-01, 2.1D-01, 1.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.871591 3 C s 213 -6.359056 8 C s 130 4.874920 5 C s 126 -4.221188 5 C s 184 3.887004 7 C s 101 -3.440066 4 C s 10 2.495003 1 C s 217 2.317031 8 C s 43 -2.169964 2 O s 104 -2.058723 4 C pz Vector 280 Occ=0.000000D+00 E= 4.260031D+00 MO Center= 4.7D-01, -2.0D-01, 7.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.397368 6 C s 184 -5.015329 7 C s 159 -4.582834 6 C s 217 4.535498 8 C s 97 4.238498 4 C s 130 4.050068 5 C s 68 -3.829016 3 C s 213 3.804583 8 C s 209 -2.850022 8 C s 215 2.741865 8 C py Vector 281 Occ=0.000000D+00 E= 4.280091D+00 MO Center= -7.1D-01, -1.1D+00, -6.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 7.018974 8 C s 184 5.508623 7 C s 159 -5.264363 6 C s 213 -4.741856 8 C s 191 3.607000 7 C pz 101 -3.218375 4 C s 39 3.200574 2 O s 216 -3.109133 8 C pz 189 2.567863 7 C px 324 2.398575 16 H s Vector 282 Occ=0.000000D+00 E= 4.324283D+00 MO Center= 4.6D-01, -1.5D+00, 6.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.388998 4 C s 187 4.076308 7 C pz 155 -3.974005 6 C s 213 3.900429 8 C s 130 -3.629668 5 C s 215 -3.430992 8 C py 185 3.025433 7 C px 157 2.834415 6 C py 217 -2.791099 8 C s 158 2.460723 6 C pz Vector 283 Occ=0.000000D+00 E= 4.347369D+00 MO Center= 6.9D-01, -1.8D-01, 7.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 5.709698 5 C s 97 4.857782 4 C s 217 -4.650273 8 C s 188 -4.470570 7 C s 161 -3.925412 6 C py 191 -3.799315 7 C pz 215 -3.595700 8 C py 70 -3.211843 3 C py 187 3.024542 7 C pz 159 2.997945 6 C s Vector 284 Occ=0.000000D+00 E= 4.372723D+00 MO Center= 4.5D-01, -1.7D-01, 6.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.996219 3 C s 303 -4.596292 14 H s 313 4.457871 15 H s 184 -4.191434 7 C s 201 -4.031496 7 C dyy 64 -2.788424 3 C s 171 2.718358 6 C dxz 173 -2.654691 6 C dyz 216 2.662448 8 C pz 155 2.391777 6 C s Vector 285 Occ=0.000000D+00 E= 4.435907D+00 MO Center= -1.4D+00, 1.3D+00, -8.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.388729 1 C s 173 -1.923437 6 C dyz 303 -1.929506 14 H s 293 1.891599 13 H s 130 -1.881545 5 C s 101 1.859959 4 C s 159 -1.821222 6 C s 6 1.795748 1 C s 313 1.750107 15 H s 201 -1.642012 7 C dyy Vector 286 Occ=0.000000D+00 E= 4.543873D+00 MO Center= 4.0D-01, -2.3D-01, 3.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -6.615781 8 C s 68 6.232385 3 C s 86 -5.473449 3 C dyz 231 -5.185432 8 C dyz 83 -4.549235 3 C dxy 97 -4.360430 4 C s 184 4.343237 7 C s 230 4.338511 8 C dyy 180 -4.284982 7 C s 209 4.217499 8 C s Vector 287 Occ=0.000000D+00 E= 4.731005D+00 MO Center= 8.3D-01, -6.5D-01, 1.0D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.520095 7 C s 97 3.270238 4 C s 303 3.285421 14 H s 293 -3.063381 13 H s 173 2.593421 6 C dyz 114 2.334370 4 C dyy 126 -2.106264 5 C s 155 -1.726003 6 C s 71 -1.504643 3 C pz 95 1.484567 4 C py Vector 288 Occ=0.000000D+00 E= 4.796313D+00 MO Center= 6.2D-01, -3.1D-01, 6.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.271380 7 C s 173 3.184651 6 C dyz 313 -2.883566 15 H s 68 2.820550 3 C s 97 -2.808622 4 C s 86 -2.736964 3 C dyz 201 2.673788 7 C dyy 216 -2.511284 8 C pz 246 -2.096037 9 O s 170 2.080689 6 C dxy Vector 289 Occ=0.000000D+00 E= 4.932029D+00 MO Center= 8.5D-01, -9.4D-02, 9.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.758332 6 C s 213 2.392956 8 C s 217 -2.175878 8 C s 303 1.922822 14 H s 114 1.749486 4 C dyy 209 -1.560934 8 C s 184 -1.513089 7 C s 293 -1.465803 13 H s 86 1.323332 3 C dyz 180 1.326322 7 C s Vector 290 Occ=0.000000D+00 E= 5.019924D+00 MO Center= -1.7D+00, 6.9D-01, -9.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.079992 1 C py 73 0.905220 3 C px 19 -0.827813 1 C dxy 218 -0.753038 8 C px 283 0.715469 12 H s 287 0.705176 12 H py 97 0.687987 4 C s 273 -0.678655 11 H s 239 0.619966 9 O px 278 0.617450 11 H pz Vector 291 Occ=0.000000D+00 E= 5.044406D+00 MO Center= -1.6D+00, 8.3D-01, -1.1D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 1.417479 6 C s 9 -1.216223 1 C pz 22 -1.111725 1 C dyz 73 0.958027 3 C px 101 -0.892406 4 C s 14 0.859747 1 C s 263 -0.826881 10 H s 273 0.737828 11 H s 39 0.732655 2 O s 239 0.728245 9 O px Vector 292 Occ=0.000000D+00 E= 5.068301D+00 MO Center= 9.6D-01, 5.1D-01, 1.1D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 1.823194 4 C py 124 -1.792283 5 C py 95 -1.455756 4 C py 153 -1.429636 6 C py 294 -1.301228 13 H s 184 -1.238051 7 C s 159 1.152099 6 C s 172 -1.145478 6 C dyy 295 -1.064748 13 H s 162 -1.033612 6 C pz Vector 293 Occ=0.000000D+00 E= 5.080195D+00 MO Center= -1.3D+00, 1.6D-01, -1.1D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 1.213279 6 C s 10 1.139290 1 C s 70 -0.982240 3 C py 215 -0.887817 8 C py 217 -0.869220 8 C s 8 0.859919 1 C py 39 0.851228 2 O s 239 -0.843206 9 O px 184 -0.811174 7 C s 283 0.800669 12 H s Vector 294 Occ=0.000000D+00 E= 5.113506D+00 MO Center= 5.9D-01, -1.4D+00, 8.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.577435 3 C s 201 2.125626 7 C dyy 130 2.085829 5 C s 101 -2.060387 4 C s 213 -1.841093 8 C s 190 -1.595290 7 C py 217 1.546644 8 C s 180 1.393926 7 C s 182 1.397289 7 C py 161 1.367722 6 C py Vector 295 Occ=0.000000D+00 E= 5.147007D+00 MO Center= 3.4D-01, 5.9D-02, 1.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.924168 8 C s 213 -2.505880 8 C s 155 -1.858478 6 C s 101 -1.838529 4 C s 68 1.812300 3 C s 191 1.804580 7 C pz 202 -1.807334 7 C dyz 159 -1.626060 6 C s 219 -1.581589 8 C py 70 -1.477108 3 C py Vector 296 Occ=0.000000D+00 E= 5.327969D+00 MO Center= 3.0D-02, 6.4D-01, -4.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 3.705324 3 C py 215 3.673476 8 C py 213 2.741450 8 C s 100 2.346643 4 C pz 211 2.052961 8 C py 159 1.964870 6 C s 231 1.933571 8 C dyz 115 -1.889655 4 C dyz 84 1.762439 3 C dxz 68 -1.728259 3 C s Vector 297 Occ=0.000000D+00 E= 5.517047D+00 MO Center= -7.1D-01, 1.2D+00, -1.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.069389 4 C s 71 -1.317579 3 C pz 36 -1.302930 2 O px 7 -1.129277 1 C px 43 -1.093297 2 O s 69 -1.068787 3 C px 86 1.027652 3 C dyz 213 1.018342 8 C s 10 0.984196 1 C s 32 0.961494 2 O px Vector 298 Occ=0.000000D+00 E= 5.729424D+00 MO Center= -6.3D-01, -9.7D-01, -9.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.613201 3 C s 231 -2.574460 8 C dyz 215 -2.399920 8 C py 313 -1.993275 15 H s 228 -1.888160 8 C dxy 201 1.837956 7 C dyy 184 1.513481 7 C s 97 -1.434907 4 C s 10 -1.424070 1 C s 241 1.417240 9 O pz Vector 299 Occ=0.000000D+00 E= 5.913908D+00 MO Center= -4.5D-01, 4.2D-01, -1.0D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 5.775279 8 C s 68 -4.670533 3 C s 97 4.449337 4 C s 184 -3.871532 7 C s 70 3.156305 3 C py 86 3.166809 3 C dyz 126 -3.128120 5 C s 71 -2.941274 3 C pz 216 2.690451 8 C pz 39 -2.299221 2 O s Vector 300 Occ=0.000000D+00 E= 6.145981D+00 MO Center= -6.9D-01, -1.2D+00, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.727904 7 C s 68 3.649658 3 C s 97 -3.572959 4 C s 213 -3.219621 8 C s 231 -2.920419 8 C dyz 216 -2.804076 8 C pz 155 -2.591040 6 C s 71 2.471508 3 C pz 126 2.319229 5 C s 230 2.225421 8 C dyy Vector 301 Occ=0.000000D+00 E= 6.895278D+00 MO Center= -8.6D-01, -1.4D+00, -1.2D+00, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 1.416210 9 O dxy 257 -0.865616 9 O dxy 254 -0.820370 9 O dyz 10 -0.768349 1 C s 217 0.678048 8 C s 101 -0.564992 4 C s 255 0.557602 9 O dzz 252 -0.543528 9 O dxz 260 0.510578 9 O dyz 159 -0.441850 6 C s Vector 302 Occ=0.000000D+00 E= 6.935677D+00 MO Center= -8.3D-01, -1.3D+00, -1.2D+00, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.841853 9 O dxx 251 0.752257 9 O dxy 254 -0.737952 9 O dyz 255 -0.717846 9 O dzz 256 -0.546786 9 O dxx 257 -0.491398 9 O dxy 68 0.485738 3 C s 260 0.483739 9 O dyz 261 0.460098 9 O dzz 130 -0.454448 5 C s Vector 303 Occ=0.000000D+00 E= 7.027049D+00 MO Center= -4.4D-01, 1.3D+00, -1.3D+00, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.392701 2 O dxy 54 -0.969624 2 O dxy 51 -0.862627 2 O dyz 97 0.737207 4 C s 49 0.591416 2 O dxz 184 0.592966 7 C s 83 0.589936 3 C dxy 57 0.574767 2 O dyz 52 -0.546887 2 O dzz 93 -0.536803 4 C s Vector 304 Occ=0.000000D+00 E= 7.070986D+00 MO Center= -4.6D-01, 1.1D+00, -1.3D+00, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.537846 2 O s 213 -1.375139 8 C s 86 1.232574 3 C dyz 83 1.204969 3 C dxy 42 1.179305 2 O pz 130 -1.180115 5 C s 51 1.140622 2 O dyz 70 -1.145942 3 C py 68 1.127028 3 C s 49 1.081970 2 O dxz Vector 305 Occ=0.000000D+00 E= 7.167922D+00 MO Center= -4.8D-01, 9.4D-01, -1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -1.758083 8 C s 97 1.630679 4 C s 39 -1.110084 2 O s 217 0.999722 8 C s 84 0.923507 3 C dxz 85 -0.917119 3 C dyy 71 -0.904564 3 C pz 87 0.861845 3 C dzz 48 -0.843416 2 O dxy 69 -0.815811 3 C px Vector 306 Occ=0.000000D+00 E= 7.264258D+00 MO Center= -7.1D-01, -5.5D-01, -1.2D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.688785 9 O s 68 -2.436837 3 C s 159 -2.362114 6 C s 230 -1.709261 8 C dyy 155 1.509097 6 C s 323 -1.501507 16 H s 39 1.433363 2 O s 217 1.440072 8 C s 215 1.378668 8 C py 245 1.334304 9 O pz Vector 307 Occ=0.000000D+00 E= 7.343271D+00 MO Center= -5.9D-01, 2.8D-01, -1.3D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.889308 3 C dyz 39 1.866943 2 O s 231 1.459266 8 C dyz 159 1.295066 6 C s 184 -1.094817 7 C s 213 -1.050040 8 C s 228 1.028792 8 C dxy 180 0.976964 7 C s 260 0.969154 9 O dyz 49 -0.953131 2 O dxz Vector 308 Occ=0.000000D+00 E= 7.381269D+00 MO Center= -7.3D-01, -7.5D-01, -1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 6.698141 9 O s 68 -4.202656 3 C s 184 -3.420197 7 C s 213 2.972756 8 C s 39 -2.770317 2 O s 209 -2.404468 8 C s 130 2.349243 5 C s 155 2.360726 6 C s 97 2.245709 4 C s 215 2.165905 8 C py Vector 309 Occ=0.000000D+00 E= 7.508629D+00 MO Center= -8.1D-01, -1.1D+00, -1.3D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 -2.053707 8 C s 159 1.954053 6 C s 244 1.890256 9 O py 323 1.780118 16 H s 231 -1.614308 8 C dyz 246 1.486281 9 O s 191 -1.460684 7 C pz 216 1.454775 8 C pz 130 1.421547 5 C s 219 1.343295 8 C py Vector 310 Occ=0.000000D+00 E= 7.596178D+00 MO Center= -5.2D-01, 7.5D-01, -1.3D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.117255 7 C s 213 -4.062873 8 C s 39 3.920728 2 O s 97 -3.766775 4 C s 242 -3.424937 9 O s 68 3.029739 3 C s 71 2.938343 3 C pz 216 -2.853377 8 C pz 64 -2.801929 3 C s 70 -2.076037 3 C py Vector 311 Occ=0.000000D+00 E= 8.603798D+00 MO Center= 6.4D-01, -3.8D-01, 7.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 3.610429 7 C s 213 3.344901 8 C s 151 2.879264 6 C s 122 2.863497 5 C s 209 2.712515 8 C s 93 2.649695 4 C s 64 2.589858 3 C s 68 2.175019 3 C s 155 2.035659 6 C s 184 1.775827 7 C s Vector 312 Occ=0.000000D+00 E= 8.718065D+00 MO Center= 7.5D-01, -1.5D-01, 8.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 4.512638 5 C s 209 -3.685246 8 C s 213 -3.092947 8 C s 126 2.340856 5 C s 93 2.177135 4 C s 151 2.047540 6 C s 180 -1.989147 7 C s 155 1.873698 6 C s 97 1.854321 4 C s 134 -1.848720 5 C dxx Vector 313 Occ=0.000000D+00 E= 8.731376D+00 MO Center= 5.2D-01, -1.2D-01, 5.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.925401 3 C s 180 -3.566418 7 C s 93 3.516790 4 C s 64 3.134108 3 C s 151 -3.023710 6 C s 155 -2.952139 6 C s 184 -2.281729 7 C s 10 2.225146 1 C s 97 2.038136 4 C s 76 -1.673392 3 C dxx Vector 314 Occ=0.000000D+00 E= 8.826008D+00 MO Center= -1.7D+00, 1.4D+00, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.425234 1 C s 6 5.379083 1 C s 18 -3.101991 1 C dxx 21 -3.084163 1 C dyy 23 -3.081589 1 C dzz 29 -3.050973 1 C dzz 27 -3.018919 1 C dyy 24 -2.931468 1 C dxx 68 -2.302955 3 C s 2 -1.747822 1 C s Vector 315 Occ=0.000000D+00 E= 8.939168D+00 MO Center= 7.3D-01, -2.0D-01, 7.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 7.314882 5 C s 213 -7.141806 8 C s 126 -4.749837 5 C s 68 4.658913 3 C s 217 4.094060 8 C s 122 -3.797563 5 C s 184 3.507428 7 C s 101 -3.282150 4 C s 159 -2.929089 6 C s 188 -2.795142 7 C s Vector 316 Occ=0.000000D+00 E= 8.955088D+00 MO Center= 7.5D-01, -3.1D-01, 8.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.238976 4 C s 184 4.862102 7 C s 155 -4.826687 6 C s 68 -4.295253 3 C s 159 3.548871 6 C s 180 3.027541 7 C s 151 -3.004173 6 C s 93 2.933701 4 C s 64 -2.288583 3 C s 101 -2.264090 4 C s Vector 317 Occ=0.000000D+00 E= 9.073142D+00 MO Center= 7.0D-01, -1.1D-01, 7.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.793046 3 C s 213 -7.625698 8 C s 97 -7.459758 4 C s 126 6.812734 5 C s 184 6.708959 7 C s 155 -6.192244 6 C s 130 -4.543380 5 C s 159 2.836367 6 C s 188 2.354832 7 C s 217 -2.298773 8 C s Vector 318 Occ=0.000000D+00 E= 1.777013D+01 MO Center= -7.0D-01, -3.8D-01, -1.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 6.065010 9 O s 242 4.853985 9 O s 35 4.810761 2 O s 39 3.863027 2 O s 246 -2.612911 9 O s 250 -2.610381 9 O dxx 255 -2.610168 9 O dzz 253 -2.586306 9 O dyy 256 -2.144281 9 O dxx 259 -2.144425 9 O dyy Vector 319 Occ=0.000000D+00 E= 1.788674D+01 MO Center= -5.9D-01, 2.5D-01, -1.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.284805 2 O s 35 5.799954 2 O s 242 -4.984578 9 O s 238 -4.592677 9 O s 213 -3.974155 8 C s 68 3.001972 3 C s 52 -2.613162 2 O dzz 47 -2.598935 2 O dxx 50 -2.609892 2 O dyy 53 -2.356112 2 O dxx Vector 320 Occ=0.000000D+00 E= 3.457840D+01 MO Center= 9.0D-01, -1.9D-01, 1.0D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.099867 8 C s 122 3.780071 5 C s 180 3.022932 7 C s 126 2.686581 5 C s 155 2.541634 6 C s 97 2.457367 4 C s 118 -2.422784 5 C s 151 2.420011 6 C s 93 2.405390 4 C s 130 -2.268410 5 C s Vector 321 Occ=0.000000D+00 E= 3.536366D+01 MO Center= -1.7D+00, 1.4D+00, -1.0D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.364885 1 C s 6 4.698199 1 C s 2 -4.443086 1 C s 29 -3.374360 1 C dzz 27 -3.332648 1 C dyy 24 -3.205994 1 C dxx 21 -2.730837 1 C dyy 23 -2.728828 1 C dzz 18 -2.713720 1 C dxx 1 2.488716 1 C s Vector 322 Occ=0.000000D+00 E= 3.561926D+01 MO Center= 1.0D+00, -5.0D-01, 1.3D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 6.098590 5 C s 126 -5.098215 5 C s 155 4.516205 6 C s 184 4.097297 7 C s 122 -3.770301 5 C s 180 3.327599 7 C s 151 3.156040 6 C s 188 -2.968209 7 C s 118 2.738330 5 C s 159 -2.678265 6 C s Vector 323 Occ=0.000000D+00 E= 3.571812D+01 MO Center= 1.0D+00, 1.8D-02, 1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.554729 4 C s 155 -5.513775 6 C s 130 5.267078 5 C s 184 5.147466 7 C s 101 -3.834370 4 C s 93 3.374351 4 C s 151 -2.830846 6 C s 72 -2.800390 3 C s 89 -2.810065 4 C s 126 -2.774186 5 C s Vector 324 Occ=0.000000D+00 E= 3.594780D+01 MO Center= 6.1D-01, -4.7D-01, 6.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 6.115938 5 C s 68 5.047458 3 C s 159 -5.060123 6 C s 217 4.945365 8 C s 155 4.824135 6 C s 213 -4.836699 8 C s 180 -3.625412 7 C s 126 -3.103527 5 C s 93 3.085579 4 C s 184 -3.028191 7 C s Vector 325 Occ=0.000000D+00 E= 3.604453D+01 MO Center= 2.1D-01, -1.3D-01, 4.1D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.231508 3 C s 213 4.611250 8 C s 97 -4.272364 4 C s 209 4.277437 8 C s 64 3.364687 3 C s 205 -3.010664 8 C s 184 -2.840213 7 C s 60 -2.699434 3 C s 85 -2.397332 3 C dyy 122 -2.362389 5 C s Vector 326 Occ=0.000000D+00 E= 3.657299D+01 MO Center= 3.5D-01, -5.0D-02, 2.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.079233 3 C s 213 -7.426372 8 C s 97 -6.318318 4 C s 184 4.638631 7 C s 126 3.510243 5 C s 64 3.478426 3 C s 209 -3.243276 8 C s 155 -3.204506 6 C s 60 -2.827224 3 C s 130 -2.839264 5 C s Vector 327 Occ=0.000000D+00 E= 6.745690D+01 MO Center= -7.0D-01, -4.2D-01, -1.3D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 4.987026 9 O s 238 4.246459 9 O s 39 3.796416 2 O s 234 -3.462558 9 O s 35 3.284202 2 O s 246 -2.866801 9 O s 31 -2.662525 2 O s 217 2.373731 8 C s 233 2.155361 9 O s 256 -1.990122 9 O dxx Vector 328 Occ=0.000000D+00 E= 6.819705D+01 MO Center= -5.9D-01, 2.9D-01, -1.3D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.551700 2 O s 242 -5.112014 9 O s 213 -4.510341 8 C s 35 4.063497 2 O s 31 -3.506922 2 O s 68 3.395668 3 C s 238 -3.116239 9 O s 234 2.698526 9 O s 184 2.553477 7 C s 43 -2.416304 2 O s Final MO vectors ---------------- global array: alpha evecs[1:331,1:331], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.00001 -0.00000 0.00004 -0.00062 0.56525 -0.00001 2 -0.00004 0.00001 0.00003 -0.00046 0.45312 -0.00003 3 -0.00000 0.00009 0.00001 -0.00002 0.00097 0.00001 4 0.00004 -0.00008 -0.00001 -0.00003 -0.00012 -0.00000 5 -0.00000 0.00007 0.00000 0.00004 -0.00013 -0.00003 6 0.00171 -0.00210 -0.00187 0.00116 0.02693 -0.00008 7 -0.00003 0.00065 0.00024 -0.00065 -0.00056 -0.00002 8 -0.00008 0.00019 -0.00024 0.00047 -0.00023 -0.00008 9 0.00005 -0.00041 0.00007 -0.00040 0.00039 0.00022 10 -0.00284 0.00544 0.00271 -0.00177 0.07670 0.00055 11 -0.00012 0.00144 0.00051 0.00018 0.00115 -0.00019 12 0.00035 -0.00028 -0.00039 0.00041 -0.00080 -0.00047 13 0.00005 0.00059 -0.00007 -0.00061 0.00019 0.00028 14 -0.00046 0.00006 0.00082 -0.00150 0.00523 0.00106 15 -0.00063 0.00020 0.00027 -0.00094 0.00187 0.00053 16 0.00069 0.00104 -0.00061 -0.00118 -0.00061 0.00006 17 -0.00112 -0.00137 0.00220 0.00121 0.00074 0.00098 18 -0.00002 0.00055 0.00007 -0.00010 -0.01205 -0.00004 19 0.00001 -0.00018 -0.00004 0.00014 -0.00011 -0.00003 20 -0.00000 -0.00012 0.00009 -0.00007 0.00007 0.00000 21 -0.00001 0.00000 -0.00000 0.00004 -0.01218 -0.00001 22 -0.00000 0.00008 -0.00008 0.00019 -0.00012 -0.00007 23 -0.00005 -0.00006 -0.00002 0.00002 -0.01214 -0.00000 24 0.00067 -0.00017 -0.00100 0.00083 -0.02121 -0.00016 25 -0.00009 -0.00043 0.00040 -0.00076 0.00095 0.00038 26 0.00008 -0.00058 -0.00099 0.00077 -0.00089 -0.00002 27 0.00102 -0.00133 -0.00130 0.00093 -0.02094 -0.00018 28 0.00018 -0.00084 0.00079 -0.00212 0.00119 0.00084 29 0.00102 -0.00078 -0.00137 0.00149 -0.02139 -0.00021 30 -0.00035 0.55274 0.00000 -0.00002 -0.00002 0.00000 31 -0.00019 0.46317 -0.00001 -0.00008 -0.00008 -0.00002 32 -0.00000 -0.00071 0.00002 -0.00000 -0.00013 -0.00000 33 0.00004 -0.00063 -0.00011 -0.00002 0.00001 -0.00006 34 -0.00002 0.00116 0.00008 0.00002 0.00005 0.00000 35 0.00090 0.02104 -0.00153 0.00021 0.00176 0.00139 36 0.00002 0.00023 -0.00018 0.00026 0.00005 0.00005 37 -0.00016 0.00063 0.00054 -0.00018 0.00006 0.00019 38 0.00012 -0.00104 -0.00048 0.00027 -0.00019 0.00005 39 -0.00543 0.04146 0.00412 0.00718 -0.00809 -0.00838 40 -0.00033 0.00134 0.00093 0.00056 0.00084 -0.00112 41 0.00051 -0.00185 0.00090 -0.00234 0.00113 0.00229 42 -0.00100 0.00235 0.00159 0.00232 -0.00159 -0.00225 43 0.00070 -0.01626 -0.00162 -0.00743 -0.01485 -0.00344 44 -0.00060 0.00124 0.00015 -0.00203 0.00385 -0.00038 45 0.00036 0.00057 -0.00067 0.00245 0.00061 0.00108 46 -0.00062 -0.00126 -0.00125 -0.00287 -0.00257 -0.00102 47 0.00010 -0.00695 0.00003 -0.00009 0.00007 -0.00005 48 -0.00001 -0.00016 -0.00004 0.00002 -0.00004 -0.00003 49 0.00001 0.00008 -0.00013 0.00006 -0.00007 0.00002 50 0.00007 -0.00715 0.00004 -0.00003 -0.00009 0.00002 51 -0.00004 -0.00012 -0.00002 0.00000 0.00001 -0.00008 52 0.00009 -0.00712 -0.00007 -0.00001 -0.00011 -0.00003 53 0.00067 -0.01438 -0.00085 0.00007 -0.00099 0.00074 54 0.00006 0.00046 0.00035 0.00018 0.00065 0.00020 55 -0.00005 -0.00027 0.00057 -0.00065 0.00038 -0.00012 56 0.00085 -0.01381 -0.00126 -0.00026 0.00085 0.00015 57 0.00016 0.00027 0.00053 0.00047 0.00014 0.00060 58 0.00068 -0.01388 -0.00049 -0.00052 0.00088 0.00055 59 -0.00001 0.00001 0.01698 0.56502 0.00062 0.00008 60 0.00003 -0.00003 0.01364 0.45245 0.00051 0.00013 61 0.00001 0.00001 -0.00015 -0.00058 0.00003 -0.00005 62 -0.00001 0.00001 -0.00031 0.00068 -0.00006 -0.00018 63 0.00001 0.00000 -0.00010 -0.00103 0.00004 -0.00001 64 0.00136 -0.00328 0.00054 0.03385 0.00082 0.00288 65 -0.00020 -0.00045 0.00081 0.00105 0.00026 0.00033 66 -0.00017 0.00051 0.00136 -0.00259 -0.00004 0.00202 67 -0.00022 -0.00076 0.00061 0.00215 0.00013 -0.00009 68 -0.01179 0.01563 -0.00319 0.06360 -0.00580 -0.00439 69 -0.00352 0.00614 -0.00057 0.00436 -0.00513 -0.00572 70 0.00551 -0.00914 -0.00214 0.00152 0.00584 0.00549 71 -0.00622 0.01066 0.00067 0.00528 -0.00805 -0.00930 72 0.00015 -0.00051 0.00477 0.00013 -0.00094 -0.00803 73 0.00201 -0.00461 0.00407 0.00034 0.00259 0.00082 74 -0.00283 0.00181 0.00702 0.00453 -0.00069 -0.00660 75 0.00350 -0.00357 0.00230 -0.00202 0.00410 0.00160 76 0.00006 0.00000 -0.00040 -0.01284 -0.00014 0.00010 77 0.00002 -0.00016 0.00002 0.00012 0.00020 -0.00014 78 0.00007 0.00027 -0.00016 0.00136 -0.00022 -0.00029 79 0.00009 0.00007 -0.00070 -0.01198 -0.00001 -0.00019 80 0.00001 -0.00030 0.00014 -0.00043 0.00022 -0.00003 81 0.00008 0.00015 -0.00038 -0.01245 -0.00005 0.00002 82 0.00064 -0.00182 0.00027 -0.02019 0.00121 0.00220 83 -0.00026 -0.00076 -0.00354 0.00481 -0.00164 0.00356 84 -0.00071 0.00033 0.00250 -0.00322 0.00133 0.00501 85 0.00053 -0.00149 -0.00672 -0.01881 0.00017 0.00268 86 -0.00024 -0.00163 -0.00237 0.00678 -0.00247 0.00392 87 0.00042 -0.00115 0.00142 -0.02181 0.00090 0.00342 88 0.00001 0.00000 -0.00000 0.00242 0.00004 -0.00083 89 -0.00003 -0.00000 0.00008 0.00205 -0.00004 -0.00047 90 0.00003 -0.00000 -0.00006 -0.00022 0.00006 -0.00005 91 0.00004 0.00001 -0.00016 -0.00016 -0.00001 -0.00014 92 0.00003 -0.00001 -0.00007 -0.00023 0.00004 -0.00004 93 0.00085 0.00077 0.00224 0.00397 -0.00125 -0.00675 94 -0.00022 -0.00019 0.00073 0.00109 -0.00044 0.00060 95 -0.00033 -0.00019 0.00158 0.00128 -0.00006 0.00116 96 -0.00024 -0.00025 0.00076 0.00109 -0.00035 0.00060 97 0.00527 -0.01394 -0.00180 -0.01566 0.00905 0.01125 98 -0.00006 -0.00063 -0.00184 0.00277 -0.00127 -0.00053 99 -0.00244 0.00738 0.00394 0.00312 -0.00473 -0.00367 100 0.00046 -0.00258 -0.00380 0.00329 -0.00021 0.00001 101 -0.00744 -0.00350 0.01193 -0.00540 -0.00071 -0.01003 102 -0.00435 -0.00099 0.00316 -0.00020 -0.00133 -0.00648 103 -0.00009 0.00283 -0.00582 -0.00011 -0.00050 -0.00035 104 -0.00612 -0.00309 0.00695 0.00069 -0.00135 -0.00895 105 -0.00001 -0.00001 0.00005 0.00001 -0.00004 0.00011 106 0.00003 0.00005 -0.00010 -0.00025 -0.00009 -0.00012 107 0.00004 0.00008 -0.00038 -0.00045 0.00009 -0.00001 108 0.00002 0.00010 -0.00003 -0.00017 -0.00008 0.00001 109 0.00003 -0.00003 -0.00006 -0.00020 -0.00006 -0.00013 110 -0.00001 0.00006 -0.00008 -0.00009 -0.00004 0.00011 111 0.00044 0.00067 0.00134 -0.00032 -0.00050 -0.00325 112 -0.00001 -0.00018 -0.00193 -0.00138 0.00033 0.00004 113 0.00021 -0.00041 0.00362 -0.00502 -0.00010 -0.00399 114 0.00014 -0.00075 0.00221 0.00696 -0.00168 -0.00162 115 0.00007 0.00075 -0.00371 -0.00417 0.00014 -0.00003 116 0.00052 0.00025 0.00318 -0.00144 -0.00075 -0.00464 117 -0.00000 0.00001 -0.00011 -0.00004 0.00002 -0.00001 118 0.00001 -0.00003 0.00018 0.00006 -0.00003 0.00009 119 -0.00002 0.00006 -0.00013 -0.00007 0.00000 -0.00006 120 -0.00002 -0.00000 -0.00007 0.00001 0.00002 -0.00015 121 -0.00002 0.00006 -0.00017 -0.00011 0.00003 -0.00005 122 -0.00026 -0.00012 -0.00654 0.00124 0.00073 0.00228 123 0.00009 -0.00036 0.00105 0.00054 -0.00008 0.00033 124 0.00013 0.00004 0.00049 -0.00028 -0.00007 0.00134 125 0.00013 -0.00042 0.00138 0.00085 -0.00019 0.00016 126 -0.00304 0.01087 0.01244 0.00145 -0.00431 -0.00765 127 0.00096 -0.00230 -0.00080 0.00005 0.00088 0.00122 128 -0.00018 -0.00033 -0.00003 -0.00124 0.00054 0.00184 129 0.00139 -0.00321 -0.00104 0.00037 0.00087 0.00137 130 -0.00593 0.00850 -0.02338 -0.00041 -0.00630 0.00397 131 -0.00115 -0.00097 0.00308 -0.00058 0.00081 -0.00201 132 0.00827 0.00147 -0.00164 0.00071 0.00311 0.00816 133 -0.00378 -0.00155 0.00440 -0.00145 -0.00014 -0.00480 134 0.00000 -0.00001 0.00015 0.00010 -0.00001 0.00014 135 -0.00001 -0.00001 0.00002 0.00008 -0.00001 -0.00008 136 0.00002 0.00001 -0.00010 -0.00022 0.00004 -0.00007 137 0.00002 -0.00005 0.00006 0.00001 -0.00005 -0.00016 138 -0.00003 -0.00001 0.00008 0.00021 -0.00001 0.00003 139 0.00001 -0.00002 0.00011 -0.00002 -0.00001 0.00012 140 -0.00005 -0.00016 -0.00222 -0.00012 0.00012 0.00063 141 0.00012 -0.00015 0.00017 -0.00082 -0.00002 -0.00236 142 -0.00016 0.00047 -0.00066 -0.00078 0.00008 0.00025 143 -0.00028 -0.00001 -0.00330 0.00359 0.00044 0.00292 144 0.00028 -0.00027 0.00090 -0.00284 -0.00005 -0.00443 145 -0.00013 -0.00001 -0.00263 -0.00003 0.00036 0.00141 146 0.00001 -0.00000 -0.00007 -0.00011 -0.00000 0.01567 147 -0.00004 0.00001 0.00006 0.00006 -0.00000 0.01264 148 0.00005 -0.00001 -0.00012 -0.00007 -0.00001 -0.00020 149 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00018 150 0.00006 -0.00002 -0.00017 -0.00010 -0.00001 -0.00025 151 0.00104 0.00029 0.00052 -0.00643 -0.00053 0.00255 152 -0.00030 0.00009 0.00119 0.00057 0.00006 0.00103 153 -0.00024 -0.00006 0.00020 0.00029 -0.00013 0.00059 154 -0.00036 0.00015 0.00167 0.00075 0.00009 0.00137 155 0.00751 -0.00580 -0.00135 0.00410 0.00286 -0.00269 156 -0.00202 0.00107 0.00067 -0.00088 0.00005 0.00095 157 -0.00110 -0.00142 -0.00324 -0.00137 0.00057 0.00322 158 -0.00270 0.00183 0.00168 -0.00095 -0.00007 0.00062 159 -0.00165 0.00083 0.00877 -0.00782 0.00812 0.02153 160 0.00485 0.00074 -0.00192 0.00059 0.00053 0.00073 161 0.01060 -0.00023 -0.00129 0.00533 0.00146 0.00827 162 0.00511 0.00087 -0.00235 -0.00007 0.00087 -0.00061 163 -0.00001 0.00002 0.00007 0.00001 0.00000 -0.00035 164 -0.00002 0.00004 -0.00015 -0.00000 0.00001 -0.00016 165 0.00002 0.00000 -0.00028 -0.00001 -0.00001 -0.00047 166 -0.00005 0.00001 -0.00003 0.00011 -0.00003 -0.00037 167 -0.00001 0.00006 -0.00012 -0.00004 0.00000 -0.00014 168 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00050 169 0.00042 0.00013 -0.00008 -0.00261 -0.00032 -0.00085 170 0.00024 -0.00054 0.00136 -0.00157 -0.00025 -0.00518 171 0.00077 -0.00002 0.00000 -0.00279 0.00010 -0.00208 172 0.00070 0.00004 0.00368 -0.00419 -0.00026 0.00108 173 0.00004 -0.00073 0.00029 -0.00119 -0.00013 -0.00787 174 0.00068 0.00029 -0.00018 -0.00343 -0.00017 -0.00034 175 0.00000 0.00001 0.00257 -0.00016 0.00001 0.56493 176 -0.00001 -0.00002 0.00214 -0.00007 -0.00001 0.45262 177 0.00000 0.00001 -0.00017 -0.00005 -0.00003 -0.00012 178 0.00000 -0.00005 0.00016 0.00021 -0.00001 -0.00034 179 -0.00000 0.00001 -0.00028 -0.00013 0.00002 -0.00010 180 -0.00038 0.00018 0.00328 0.00361 -0.00016 0.03716 181 -0.00015 -0.00007 0.00087 0.00057 0.00010 -0.00007 182 0.00012 0.00036 -0.00114 -0.00224 0.00015 0.00325 183 -0.00022 -0.00011 0.00147 0.00136 -0.00013 -0.00084 184 -0.01249 0.00995 -0.00971 0.00249 -0.00085 0.04938 185 -0.00226 -0.00004 0.00072 -0.00262 -0.00026 0.00086 186 -0.00656 0.00383 -0.00018 -0.00329 -0.00062 -0.00335 187 -0.00184 -0.00087 0.00107 -0.00307 -0.00001 0.00210 188 0.01082 -0.00021 0.00686 0.00236 0.00281 0.00051 189 0.00744 -0.00065 -0.00142 0.00415 -0.00027 -0.00235 190 -0.00016 -0.00106 0.00682 -0.00007 0.00019 -0.00913 191 0.00955 -0.00045 -0.00322 0.00594 -0.00040 -0.00170 192 -0.00001 -0.00003 0.00002 0.00009 -0.00001 -0.01280 193 0.00005 -0.00002 0.00014 0.00001 0.00002 0.00019 194 0.00010 0.00002 -0.00038 -0.00031 -0.00004 0.00126 195 0.00007 0.00002 -0.00019 -0.00009 -0.00001 -0.01197 196 0.00001 -0.00005 0.00034 0.00015 -0.00004 -0.00030 197 0.00002 -0.00001 -0.00017 -0.00004 -0.00001 -0.01230 198 -0.00004 0.00012 0.00075 0.00238 -0.00029 -0.01673 199 -0.00077 -0.00013 0.00493 0.00280 -0.00008 -0.00133 200 -0.00096 0.00027 -0.00275 0.00492 0.00031 0.00247 201 -0.00148 -0.00021 0.00415 0.00361 -0.00019 -0.02133 202 -0.00028 0.00001 0.00589 0.00275 -0.00013 -0.00020 203 -0.00036 0.00020 -0.00123 0.00362 0.00009 -0.01566 204 0.00001 -0.00001 0.56501 -0.01709 -0.00006 -0.00269 205 -0.00004 0.00003 0.45250 -0.01363 -0.00006 -0.00211 206 -0.00001 0.00002 -0.00077 0.00004 -0.00000 0.00016 207 -0.00001 0.00000 -0.00052 0.00045 -0.00001 -0.00028 208 -0.00004 0.00001 -0.00093 -0.00004 0.00002 0.00029 209 -0.00385 0.00235 0.03431 -0.00039 -0.00076 -0.00171 210 -0.00052 -0.00014 0.00174 -0.00009 -0.00009 -0.00077 211 -0.00047 0.00020 0.00163 -0.00244 0.00039 0.00148 212 -0.00057 -0.00023 0.00206 0.00040 -0.00022 -0.00142 213 0.01959 -0.01778 0.06137 -0.00981 0.00624 0.00396 214 0.00706 -0.00596 0.00003 -0.00102 0.00307 0.00503 215 0.00594 -0.00347 -0.00040 0.00324 0.00323 0.00255 216 0.00863 -0.00804 0.00009 -0.00197 0.00312 0.00651 217 0.01444 0.00496 -0.01397 0.01038 -0.00478 -0.01217 218 -0.00710 0.00325 -0.00665 -0.00126 -0.00140 -0.00399 219 -0.00733 0.00286 -0.00486 -0.00582 -0.00018 0.00558 220 -0.00655 0.00285 -0.00885 -0.00029 -0.00332 -0.00652 221 0.00005 0.00005 -0.01287 0.00042 0.00002 0.00001 222 0.00019 0.00003 0.00032 -0.00014 -0.00007 0.00001 223 0.00029 0.00009 0.00136 -0.00019 0.00003 -0.00037 224 0.00000 0.00012 -0.01194 0.00005 0.00003 -0.00003 225 0.00025 -0.00001 -0.00012 -0.00003 -0.00004 0.00011 226 0.00013 0.00011 -0.01237 0.00038 -0.00002 -0.00015 227 -0.00179 0.00137 -0.02008 0.00271 -0.00089 -0.00045 228 0.00060 -0.00019 -0.00248 -0.00076 0.00023 0.00646 229 0.00155 -0.00072 -0.00281 0.00376 -0.00102 -0.00241 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0.00000 330 0.00000 331 0.00000 center of mass -------------- x = 0.06621980 y = -0.00442026 z = 0.00739386 moments of inertia (a.u.) ------------------ 1289.568107226673 127.809346786826 -490.117022334531 127.809346786826 1093.840049052677 150.097067428157 -490.117022334531 150.097067428157 1159.162935700244 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -33.000000 -33.000000 65.000000 1 1 0 0 -3.421821 -1.710911 -1.710911 -0.000000 1 0 1 0 -1.892760 -0.946380 -0.946380 -0.000000 1 0 0 1 -2.770699 -1.385350 -1.385350 0.000000 2 2 0 0 -52.579671 -163.881770 -163.881770 275.183869 2 1 1 0 -4.656874 38.161409 38.161409 -80.979691 2 1 0 1 -11.361296 -140.259143 -140.259143 269.156989 2 0 2 0 -37.127357 -214.155159 -214.155159 391.182961 2 0 1 1 -3.847100 42.330114 42.330114 -88.507327 2 0 0 2 -61.376116 -196.003397 -196.003397 330.630679 Task times cpu: 1767.0s wall: 1772.1s 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-125941.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 33 is plotted max element 0.31666866476529898 Task times cpu: 2.1s wall: 2.2s 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-125941.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 34 is plotted max element 0.20273285550257295 Task times cpu: 2.1s wall: 2.2s 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: 767 767 1.08e+05 4233 7.50e+04 0 0 2.20e+04 number of processes/call -3.83e+13 1.55e+15 6.66e+11 0.00e+00 0.00e+00 bytes total: 1.09e+09 2.00e+08 5.46e+08 0.00e+00 0.00e+00 1.76e+05 bytes remote: 9.61e+08 1.55e+08 4.96e+08 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 2179872 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 1447152 42034680 maximum total K-bytes 1448 42035 maximum total M-bytes 2 43 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 AUTHORS ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, 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, 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: 1771.3s wall: 1776.6s # MYMACHINENAME: Eric Bylaska - arrow14.emsl.pnl.gov :MYMACHINENAME