argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS scratch_dir /home/bylaska/Projects/Work/RUNARROWS ######################### START NWCHEM INPUT DECK - NWJOB 119748 ######################## # # NWChemJobId: 607e05bc4f8138dd9eea73eb # # NWChem Input Generation (tnt_submit5) - The current time is Mon Apr 19 15:35:34 2021 # - adding tag homolumoresubmitjob:60724:homolumoresubmitjob osmiles:O=N(=O)[C]1C=CC(=O)C(=C1)O:osmiles to input deck. # # - pubchem_synonyms = [''] # # - queue_number = 119748 # - mformula = C6H4N1O4 # - name = /srv/arrows/Projects/Work/homolumo-60724.xyz theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{-1} basisHZ{default} property{mo_coefficients} # - smiles = O=N(=O)[C]1C=CC(=O)C(=C1)O # - csmiles = O=N(=O)[C]1C=CC(=O)C(=C1)O # - InChI = InChI=1S/C6H4NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H # - InChIKey = ROZGMLPPEPPBPZ-UHFFFAOYSA-N # - pubchem_cid = 0 # - pubchem_smiles = # - pubchem_iupac = # - pubchem_synonym0 = # - theory = dft # - pspw4 = False # - paw = False # - xc = m06-2x # - basis = 6-311++G(2d,2p) # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = m06-2x # - 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 # # # # O # # # # # | | # | | # | | # | | # | | # | | # | | # H __| O # __ __/ \__ __ _ # \_ __/ \__ _/ \_ # \__ _/ \__ _/ \__ # \_ __/ \__ _/ # \_/ \__/ H # | | # | | # | | | | # | | | | # | | | | # | | | | # | | | | # | | | | # | | | | # | | | | # |_ _ # _/ \_ _/ \_ # __/ \_ __/ \_ # _/ \__ _/ \_ # __/ \_ __/ \__ # \_ _/ # H \._/ H # | # | # | # | # | # | # | # # # # N # __ _ # _/ \_ # _/ __ _ \__ # _/ \_ # _/ \__ # O O # # # # # title "swnc: cb theory=dft xc=m06-2x formula=C6H4N1O4 charge=-1 mult=1" #machinejob:Shirky #vtag= homolumoresubmitjob:60724:homolumoresubmitjob osmiles:O=N(=O)[C]1C=CC(=O)C(=C1)O:osmiles echo start dft-m06-2x-119748 memory 1900 mb charge -1 geometry units angstroms print xyz noautosym noautoz O 1.185989 -1.692884 -2.425358 N 0.491575 -1.764328 -1.408001 O -0.018962 -2.824798 -1.042040 C 0.271331 -0.596657 -0.634053 C 0.840682 0.613506 -1.031976 C 0.636339 1.756068 -0.291759 C -0.155365 1.741535 0.893611 O -0.401579 2.726519 1.637194 C -0.723161 0.455628 1.260421 C -0.523838 -0.674552 0.532308 O -1.470673 0.484922 2.395920 H 1.440616 0.628041 -1.928762 H 1.073532 2.697674 -0.592820 H -0.958078 -1.616143 0.828546 H -1.407800 1.423870 2.657047 end basis "ao basis" cartesian print C library 6-311++G(2d,2p) H library 6-311++G(2d,2p) N library 6-311++G(2d,2p) O library 6-311++G(2d,2p) end dft print "final vectors" direct noio grid nodisk mult 1 xc m06-2x iterations 5001 end unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 1.576000 2.126000 1.576000 1.635000 1.635000 1.635000 1.635000 1.576000 1.635000 1.635000 1.576000 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-m06-2x-119748.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 40 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-m06-2x-119748.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 41 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 119748 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2018 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = arrow9 program = /home/bylaska/bin/nwchem date = Mon Jun 21 15:20:05 2021 compiled = Thu_Oct_18_14:55:53_2018 source = /home/bylaska/nwchem-releases/nwchem-new nwchem branch = Development nwchem revision = N/A ga revision = 5.6.5 use scalapack = F input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw prefix = dft-m06-2x-119748. data base = /home/bylaska/Projects/Work/RUNARROWS/dft-m06-2x-119748.db status = startup nproc = 32 time left = -1s Memory information ------------------ heap = 62259198 doubles = 475.0 Mbytes stack = 62259195 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036793 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /home/bylaska/Projects/Work/RUNARROWS 0 scratch = /home/bylaska/Projects/Work/RUNARROWS NWChem Input Module ------------------- swnc: cb theory=dft xc=m06-2x formula=C6H4N1O4 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 O 8.0000 1.18569251 -1.69423066 -2.42542185 2 N 7.0000 0.49127851 -1.76567466 -1.40806485 3 O 8.0000 -0.01925849 -2.82614466 -1.04210385 4 C 6.0000 0.27103451 -0.59800366 -0.63411685 5 C 6.0000 0.84038551 0.61215934 -1.03203985 6 C 6.0000 0.63604251 1.75472134 -0.29182285 7 C 6.0000 -0.15566149 1.74018834 0.89354715 8 O 8.0000 -0.40187549 2.72517234 1.63713015 9 C 6.0000 -0.72345749 0.45428134 1.26035715 10 C 6.0000 -0.52413449 -0.67589866 0.53224415 11 O 8.0000 -1.47096949 0.48357534 2.39585615 12 H 1.0000 1.44031951 0.62669434 -1.92882585 13 H 1.0000 1.07323551 2.69632734 -0.59288385 14 H 1.0000 -0.95837449 -1.61748966 0.82848215 15 H 1.0000 -1.40809649 1.42252334 2.65698315 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 582.1899739352 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.0000000000 XYZ format geometry ------------------- 15 geometry O 1.18569251 -1.69423066 -2.42542185 N 0.49127851 -1.76567466 -1.40806485 O -0.01925849 -2.82614466 -1.04210385 C 0.27103451 -0.59800366 -0.63411685 C 0.84038551 0.61215934 -1.03203985 C 0.63604251 1.75472134 -0.29182285 C -0.15566149 1.74018834 0.89354715 O -0.40187549 2.72517234 1.63713015 C -0.72345749 0.45428134 1.26035715 C -0.52413449 -0.67589866 0.53224415 O -1.47096949 0.48357534 2.39585615 H 1.44031951 0.62669434 -1.92882585 H 1.07323551 2.69632734 -0.59288385 H -0.95837449 -1.61748966 0.82848215 H -1.40809649 1.42252334 2.65698315 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 N | 1 O | 2.33160 | 1.23383 3 O | 2 N | 2.32918 | 1.23255 4 C | 2 N | 2.67979 | 1.41808 5 C | 4 C | 2.63683 | 1.39535 6 C | 5 C | 2.60146 | 1.37664 7 C | 6 C | 2.69384 | 1.42552 8 O | 7 C | 2.37815 | 1.25846 9 C | 7 C | 2.74531 | 1.45276 10 C | 4 C | 2.67165 | 1.41377 10 C | 9 C | 2.56835 | 1.35911 11 O | 9 C | 2.56960 | 1.35978 12 H | 5 C | 2.03912 | 1.07905 13 H | 6 C | 2.04265 | 1.08092 14 H | 10 C | 2.03785 | 1.07839 15 H | 11 O | 1.84552 | 0.97661 ------------------------------------------------------------------------------ number of included internuclear distances: 15 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 1 O | 2 N | 3 O | 121.85 1 O | 2 N | 4 C | 119.32 3 O | 2 N | 4 C | 118.82 2 N | 4 C | 5 C | 119.68 2 N | 4 C | 10 C | 119.49 5 C | 4 C | 10 C | 120.83 4 C | 5 C | 6 C | 120.39 4 C | 5 C | 12 H | 118.40 6 C | 5 C | 12 H | 121.21 5 C | 6 C | 7 C | 121.41 5 C | 6 C | 13 H | 120.88 7 C | 6 C | 13 H | 117.72 6 C | 7 C | 8 O | 126.30 6 C | 7 C | 9 C | 115.85 8 O | 7 C | 9 C | 117.85 7 C | 9 C | 10 C | 122.92 7 C | 9 C | 11 O | 113.99 10 C | 9 C | 11 O | 123.09 4 C | 10 C | 9 C | 118.60 4 C | 10 C | 14 H | 120.08 9 C | 10 C | 14 H | 121.32 9 C | 11 O | 15 H | 102.04 ------------------------------------------------------------------------------ number of included internuclear angles: 22 ============================================================================== 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 N (Nitrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 6.29348000E+03 0.001970 1 S 9.49044000E+02 0.014961 1 S 2.18776000E+02 0.073501 1 S 6.36916000E+01 0.248937 1 S 1.88282000E+01 0.602460 1 S 2.72023000E+00 0.256202 2 S 3.06331000E+01 0.111906 2 S 7.02614000E+00 0.921666 2 S 2.11205000E+00 -0.002569 3 P 3.06331000E+01 0.038312 3 P 7.02614000E+00 0.237403 3 P 2.11205000E+00 0.817592 4 S 6.84009000E-01 1.000000 5 P 6.84009000E-01 1.000000 6 S 2.00878000E-01 1.000000 7 P 2.00878000E-01 1.000000 8 S 6.39000000E-02 1.000000 9 P 6.39000000E-02 1.000000 10 D 1.82600000E+00 1.000000 11 D 4.56500000E-01 1.000000 O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 8.58850000E+03 0.001895 1 S 1.29723000E+03 0.014386 1 S 2.99296000E+02 0.070732 1 S 8.73771000E+01 0.240001 1 S 2.56789000E+01 0.594797 1 S 3.74004000E+00 0.280802 2 S 4.21175000E+01 0.113889 2 S 9.62837000E+00 0.920811 2 S 2.85332000E+00 -0.003274 3 P 4.21175000E+01 0.036511 3 P 9.62837000E+00 0.237153 3 P 2.85332000E+00 0.819702 4 S 9.05661000E-01 1.000000 5 P 9.05661000E-01 1.000000 6 S 2.55611000E-01 1.000000 7 P 2.55611000E-01 1.000000 8 S 8.45000000E-02 1.000000 9 P 8.45000000E-02 1.000000 10 D 2.58400000E+00 1.000000 11 D 6.46000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=m06-2x formula=C6H4N1O4 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 N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 0.98000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 8.000 1.576 2 7.000 2.126 3 8.000 1.576 4 6.000 1.635 5 6.000 1.635 6 6.000 1.635 7 6.000 1.635 8 8.000 1.576 9 6.000 1.635 10 6.000 1.635 11 8.000 1.576 12 1.000 1.172 13 1.000 1.172 14 1.000 1.172 15 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 2.24063394 -3.20163171 -4.58338270 1.576 2 0.92838176 -3.33664129 -2.66085674 2.126 3 -0.03639328 -5.34063901 -1.96929072 1.576 4 0.51218095 -1.13006305 -1.19830709 1.635 5 1.58809833 1.15681342 -1.95027252 1.635 6 1.20194605 3.31594252 -0.55146522 1.635 7 -0.29415757 3.28847913 1.68855927 1.635 8 -0.75943456 5.14982900 3.09372739 1.576 9 -1.36713643 0.85846726 2.38172966 1.635 10 -0.99047057 -1.27726326 1.00579561 1.635 11 -2.77972928 0.91382489 4.52751164 1.576 12 2.72180920 1.18428058 -3.64495233 1.172 13 2.02812103 5.09531985 -1.12038802 1.172 14 -1.81106519 -3.05661224 1.56560425 1.172 15 -2.66091654 2.68817933 5.02097011 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 62, 0 ) 0 2 ( 61, 0 ) 0 3 ( 63, 0 ) 0 4 ( 16, 0 ) 0 5 ( 40, 0 ) 0 6 ( 45, 0 ) 0 7 ( 31, 0 ) 0 8 ( 83, 0 ) 0 9 ( 29, 0 ) 0 10 ( 40, 0 ) 0 11 ( 77, 0 ) 0 12 ( 62, 0 ) 0 13 ( 66, 0 ) 0 14 ( 62, 0 ) 0 15 ( 48, 0 ) 0 number of -cosmo- surface points = 785 molecular surface = 154.551 angstrom**2 molecular volume = 82.618 angstrom**3 G(cav/disp) = 1.633 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 15 No. of electrons : 80 Alpha electrons : 40 Beta electrons : 40 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: 359 number of shells: 145 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 16.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 719 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 : 1.07272E-06 Largest S eigenvalue : 4.07643E-06 !! The overlap matrix has 3 vectors deemed linearly dependent with eigenvalues: 1.07D-06 1.90D-06 4.08D-06 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -581.43309078 Renormalizing density from 79.00 to 80 Non-variational initial energy ------------------------------ Total energy = -592.473513 1-e energy = -1974.224813 2-e energy = 799.561326 HOMO = 0.003600 LUMO = 0.141879 Time after variat. SCF: 21.9 Time prior to 1st pass: 21.9 Grid integrated density: 79.997462132117 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62247702 Stack Space remaining (MW): 62.26 62256940 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -585.9017281418 -1.17D+03 3.99D+01 5.18D+00 47.0 Grid integrated density: 79.999831248467 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 2 -582.4224701499 3.48D+00 3.93D+01 2.31D+01 75.3 d= 0,ls=0.0,diis 3 -586.4229860360 -4.00D+00 5.65D-01 2.18D+00 103.7 d= 0,ls=0.0,diis 4 -586.6285512519 -2.06D-01 3.46D-01 2.66D-01 129.7 d= 0,ls=0.0,diis 5 -586.6525642802 -2.40D-02 3.12D-02 1.40D-02 154.6 Resetting Diis d= 0,ls=0.0,diis 6 -586.6527915902 -2.27D-04 7.92D-03 2.51D-03 179.8 d= 0,ls=0.0,diis 7 -586.6530461958 -2.55D-04 9.39D-04 5.15D-04 205.9 d= 0,ls=0.0,diis 8 -586.6529643880 8.18D-05 9.98D-05 1.55D-03 231.3 d= 0,ls=0.0,diis 9 -586.6531021682 -1.38D-04 6.16D-05 9.26D-06 256.9 d= 0,ls=0.0,diis 10 -586.6531034174 -1.25D-06 3.75D-05 2.53D-06 283.3 d= 0,ls=0.0,diis 11 -586.6531038640 -4.47D-07 1.03D-05 3.25D-07 309.0 d= 0,ls=0.0,diis 12 -586.6531039322 -6.82D-08 4.00D-06 4.01D-08 335.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62244534 Stack Space remaining (MW): 62.26 62256940 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -586.7417723750 -8.87D-02 5.50D-03 8.77D-03 365.0 d= 0,ls=0.0,diis 2 -586.7440264845 -2.25D-03 4.40D-04 5.02D-03 395.1 d= 0,ls=0.0,diis 3 -586.7444568652 -4.30D-04 3.13D-04 1.32D-03 424.0 d= 0,ls=0.0,diis 4 -586.7445913149 -1.34D-04 6.68D-05 5.21D-05 454.9 d= 0,ls=0.0,diis 5 -586.7445944395 -3.12D-06 1.50D-05 1.26D-05 483.6 d= 0,ls=0.0,diis 6 -586.7445980419 -3.60D-06 6.37D-06 1.25D-06 512.7 d= 0,ls=0.0,diis 7 -586.7445986040 -5.62D-07 2.34D-06 2.93D-07 541.7 Total DFT energy = -586.744598603958 One electron energy = -1980.580558647222 Coulomb energy = 874.900591125493 Exchange-Corr. energy = -75.365257547525 Nuclear repulsion energy = 582.189973935173 COSMO energy = 12.110652530124 Numeric. integr. density = 79.999953830790 Total iterative time = 519.8s COSMO solvation results ----------------------- gas phase energy = -586.653103932152 sol phase energy = -586.744598603958 (electrostatic) solvation energy = 0.091494671806 ( 57.41 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.966350D+01 MO Center= -1.9D-02, -2.8D+00, -1.0D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.553949 3 O s 60 0.464313 3 O s 72 -0.038410 3 O s 101 -0.035778 4 C s 68 0.030396 3 O s 43 0.029078 2 N s Vector 2 Occ=2.000000D+00 E=-1.966216D+01 MO Center= 1.2D+00, -1.7D+00, -2.4D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.553950 1 O s 2 0.464310 1 O s 14 -0.038863 1 O s 101 -0.032698 4 C s 10 0.030574 1 O s 43 0.030685 2 N s 159 0.025361 6 C s Vector 3 Occ=2.000000D+00 E=-1.965708D+01 MO Center= -1.5D+00, 4.8D-01, 2.4D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.553965 11 O s 292 0.464536 11 O s 300 0.027026 11 O s 246 0.025828 9 C s Vector 4 Occ=2.000000D+00 E=-1.959856D+01 MO Center= -4.0D-01, 2.7D+00, 1.6D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.553958 8 O s 205 0.464590 8 O s 213 0.031589 8 O s Vector 5 Occ=2.000000D+00 E=-1.500260D+01 MO Center= 4.9D-01, -1.8D+00, -1.4D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.560486 2 N s 31 0.458885 2 N s 101 0.040940 4 C s 39 0.038935 2 N s 188 0.027074 7 C s Vector 6 Occ=2.000000D+00 E=-1.061448D+01 MO Center= -1.6D-01, 1.7D+00, 8.9D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.566299 7 C s 176 0.453053 7 C s 184 0.054366 7 C s 180 0.031133 7 C s Vector 7 Occ=2.000000D+00 E=-1.060300D+01 MO Center= -7.2D-01, 4.5D-01, 1.3D+00, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.566272 9 C s 234 0.452956 9 C s 242 0.057456 9 C s 238 0.031014 9 C s Vector 8 Occ=2.000000D+00 E=-1.059003D+01 MO Center= 2.7D-01, -6.0D-01, -6.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566383 4 C s 89 0.453009 4 C s 97 0.058325 4 C s 43 -0.030179 2 N s 93 0.029380 4 C s Vector 9 Occ=2.000000D+00 E=-1.056209D+01 MO Center= 8.4D-01, 6.1D-01, -1.0D+00, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.566238 5 C s 118 0.453011 5 C s 122 0.038342 5 C s 188 0.031284 7 C s 246 -0.030525 9 C s 101 0.029931 4 C s 126 0.030023 5 C s Vector 10 Occ=2.000000D+00 E=-1.055595D+01 MO Center= -5.2D-01, -6.8D-01, 5.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.566352 10 C s 263 0.453090 10 C s 159 -0.046165 6 C s 101 0.045643 4 C s 267 0.041732 10 C s 155 0.025926 6 C s Vector 11 Occ=2.000000D+00 E=-1.054106D+01 MO Center= 6.4D-01, 1.8D+00, -2.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.566271 6 C s 147 0.453181 6 C s 155 0.036446 6 C s 151 0.035632 6 C s 101 0.028025 4 C s Vector 12 Occ=2.000000D+00 E=-1.362232D+00 MO Center= 5.3D-01, -2.0D+00, -1.6D+00, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.391214 2 N s 64 0.263705 3 O s 6 0.260134 1 O s 68 0.153305 3 O s 10 0.151747 1 O s 39 0.143449 2 N s 31 -0.139008 2 N s 101 0.098457 4 C s 60 -0.091595 3 O s 2 -0.090405 1 O s Vector 13 Occ=2.000000D+00 E=-1.195606D+00 MO Center= -1.2D+00, 8.1D-01, 2.1D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.456606 11 O s 300 0.309816 11 O s 292 -0.156966 11 O s 238 0.151425 9 C s 209 0.149492 8 O s 180 0.106457 7 C s 291 -0.101088 11 O s 242 0.099769 9 C s 213 0.088474 8 O s 350 0.076720 15 H s Vector 14 Occ=2.000000D+00 E=-1.173082D+00 MO Center= 5.5D-01, -2.1D+00, -1.6D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.354518 1 O s 64 -0.352244 3 O s 10 0.266760 1 O s 68 -0.264575 3 O s 38 -0.129641 2 N pz 2 -0.122616 1 O s 60 0.121746 3 O s 36 0.112851 2 N px 37 0.105766 2 N py 34 -0.089023 2 N pz Vector 15 Occ=2.000000D+00 E=-1.130598D+00 MO Center= -4.6D-01, 2.2D+00, 1.5D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.433777 8 O s 213 0.375919 8 O s 296 -0.195905 11 O s 300 -0.184020 11 O s 180 0.170390 7 C s 184 0.156247 7 C s 205 -0.153694 8 O s 242 -0.127696 9 C s 271 0.121329 10 C s 155 -0.118085 6 C s Vector 16 Occ=2.000000D+00 E=-9.800458D-01 MO Center= 2.2D-01, -2.6D-01, -4.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.305865 4 C s 122 0.206992 5 C s 267 0.195788 10 C s 151 0.130124 6 C s 89 -0.113619 4 C s 97 0.112537 4 C s 238 0.112151 9 C s 37 0.100873 2 N py 6 -0.100018 1 O s 64 -0.099546 3 O s Vector 17 Occ=2.000000D+00 E=-8.884833D-01 MO Center= 2.5D-01, -1.1D-01, -4.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.219045 6 C s 35 0.205574 2 N s 93 0.160777 4 C s 180 -0.158816 7 C s 238 -0.156898 9 C s 64 -0.145911 3 O s 6 -0.142399 1 O s 37 0.135985 2 N py 68 -0.129631 3 O s 10 -0.126666 1 O s Vector 18 Occ=2.000000D+00 E=-8.533805D-01 MO Center= -4.4D-02, 3.5D-01, 2.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 0.297978 10 C s 122 -0.250395 5 C s 238 0.226923 9 C s 151 -0.220461 6 C s 263 -0.106886 10 C s 296 -0.103528 11 O s 271 0.102254 10 C s 118 0.091375 5 C s 242 0.090000 9 C s 155 -0.088064 6 C s Vector 19 Occ=2.000000D+00 E=-7.655107D-01 MO Center= 1.8D-01, 1.3D-01, -2.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.252118 7 C s 35 0.241289 2 N s 122 -0.202687 5 C s 68 -0.152820 3 O s 64 -0.150613 3 O s 209 -0.150014 8 O s 213 -0.147993 8 O s 267 -0.146051 10 C s 10 -0.140714 1 O s 6 -0.139319 1 O s Vector 20 Occ=2.000000D+00 E=-7.019186D-01 MO Center= -5.1D-02, 6.2D-01, 3.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.236348 6 C s 238 -0.205951 9 C s 267 0.199701 10 C s 122 -0.158856 5 C s 159 -0.122378 6 C s 300 0.111407 11 O s 296 0.103721 11 O s 182 0.095954 7 C py 240 -0.094706 9 C py 183 -0.085783 7 C pz Vector 21 Occ=2.000000D+00 E=-6.853884D-01 MO Center= -1.6D-01, -1.4D-01, 1.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.224849 4 C s 246 -0.176923 9 C s 10 -0.173164 1 O s 35 0.169744 2 N s 93 -0.158982 4 C s 180 -0.159049 7 C s 6 -0.157172 1 O s 122 0.132598 5 C s 298 -0.132760 11 O py 68 -0.121548 3 O s Vector 22 Occ=2.000000D+00 E=-6.579654D-01 MO Center= 7.6D-02, -1.1D+00, -5.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -0.194049 4 C s 68 0.188776 3 O s 37 0.180069 2 N py 188 0.180506 7 C s 64 0.162046 3 O s 10 0.157389 1 O s 6 0.137778 1 O s 132 -0.130827 5 C py 130 -0.121208 5 C s 35 -0.114444 2 N s Vector 23 Occ=2.000000D+00 E=-6.255868D-01 MO Center= 5.1D-01, -1.9D+00, -1.5D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.266411 2 N px 38 0.177169 2 N pz 32 0.168001 2 N px 40 0.167407 2 N px 65 0.150855 3 O px 7 0.149639 1 O px 69 0.117502 3 O px 11 0.116514 1 O px 34 0.111725 2 N pz 42 0.111498 2 N pz Vector 24 Occ=2.000000D+00 E=-6.144414D-01 MO Center= 4.6D-01, -1.4D+00, -1.2D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.214601 1 O s 246 -0.213863 9 C s 68 -0.208599 3 O s 159 0.189311 6 C s 66 0.188209 3 O py 6 0.167184 1 O s 64 -0.164820 3 O s 9 -0.163402 1 O pz 38 0.158913 2 N pz 36 -0.132991 2 N px Vector 25 Occ=2.000000D+00 E=-5.926861D-01 MO Center= -1.3D-01, 1.1D-01, 2.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.169094 11 O py 93 -0.149667 4 C s 302 0.123376 11 O py 294 0.115832 11 O py 124 0.112016 5 C py 351 0.106232 15 H s 300 -0.105513 11 O s 267 0.103388 10 C s 10 -0.100878 1 O s 37 0.094464 2 N py Vector 26 Occ=2.000000D+00 E=-5.536261D-01 MO Center= -1.6D-01, 1.2D+00, 7.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.264703 4 C s 213 -0.229103 8 O s 159 -0.193292 6 C s 180 0.182032 7 C s 209 -0.178862 8 O s 211 -0.174760 8 O py 212 -0.147127 8 O pz 269 -0.133781 10 C py 215 -0.127664 8 O py 207 -0.122942 8 O py Vector 27 Occ=2.000000D+00 E=-5.495073D-01 MO Center= -3.3D-01, 1.3D-01, 5.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 0.182976 11 O pz 241 -0.156997 9 C pz 303 0.144174 11 O pz 93 -0.139979 4 C s 270 0.134186 10 C pz 295 0.123558 11 O pz 297 -0.118816 11 O px 240 -0.108680 9 C py 237 -0.104875 9 C pz 96 -0.100371 4 C pz Vector 28 Occ=2.000000D+00 E=-5.139123D-01 MO Center= -6.9D-01, 9.6D-01, 1.4D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.190535 11 O px 301 0.171363 11 O px 239 0.150167 9 C px 181 0.134861 7 C px 293 0.128008 11 O px 299 0.126565 11 O pz 210 0.120337 8 O px 303 0.114002 11 O pz 214 0.109624 8 O px 241 0.099719 9 C pz Vector 29 Occ=2.000000D+00 E=-5.097420D-01 MO Center= 2.4D-01, 9.3D-01, -7.4D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 0.227290 6 C py 331 0.168230 13 H s 157 0.158832 6 C py 149 0.156559 6 C py 269 0.144421 10 C py 330 0.136313 13 H s 93 0.107829 4 C s 341 -0.108175 14 H s 238 0.105139 9 C s 265 0.100015 10 C py Vector 30 Occ=2.000000D+00 E=-4.906709D-01 MO Center= -5.2D-01, 7.2D-01, 1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 -0.170939 11 O py 246 -0.165096 9 C s 159 0.159189 6 C s 211 -0.151826 8 O py 302 -0.142166 11 O py 124 0.138802 5 C py 300 0.136736 11 O s 273 0.133371 10 C py 183 0.129975 7 C pz 215 -0.119732 8 O py Vector 31 Occ=2.000000D+00 E=-4.628445D-01 MO Center= 8.7D-02, 7.5D-01, 1.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.164648 5 C pz 211 -0.151671 8 O py 188 -0.150889 7 C s 321 -0.140403 12 H s 246 0.138001 9 C s 270 0.132158 10 C pz 182 0.125947 7 C py 129 0.124630 5 C pz 215 -0.124561 8 O py 298 0.121488 11 O py Vector 32 Occ=2.000000D+00 E=-4.426333D-01 MO Center= -7.0D-01, 1.4D+00, 1.6D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.232947 11 O px 301 0.220358 11 O px 210 -0.178599 8 O px 214 -0.167903 8 O px 293 0.156935 11 O px 299 0.154845 11 O pz 303 0.146739 11 O pz 181 -0.133680 7 C px 206 -0.121102 8 O px 212 -0.118809 8 O pz Vector 33 Occ=2.000000D+00 E=-4.325111D-01 MO Center= -2.2D-01, 8.5D-01, 6.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 0.287888 9 C s 159 -0.189283 6 C s 298 0.154502 11 O py 188 -0.142013 7 C s 244 -0.141513 9 C py 302 0.136311 11 O py 212 -0.135121 8 O pz 182 0.123863 7 C py 216 -0.119552 8 O pz 153 -0.112068 6 C py Vector 34 Occ=2.000000D+00 E=-4.068113D-01 MO Center= 1.1D-01, 4.1D-01, -4.7D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.172527 4 C px 210 -0.152096 8 O px 214 -0.146583 8 O px 123 0.145241 5 C px 98 0.137544 4 C px 96 0.114636 4 C pz 268 0.115109 10 C px 90 0.109592 4 C px 127 0.105339 5 C px 206 -0.103205 8 O px Vector 35 Occ=2.000000D+00 E=-4.037785D-01 MO Center= 5.2D-01, -1.8D+00, -1.5D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.240990 1 O py 12 0.234247 1 O py 66 0.202456 3 O py 70 0.180817 3 O py 67 0.171386 3 O pz 71 0.171996 3 O pz 4 0.166974 1 O py 188 -0.159996 7 C s 62 0.141618 3 O py 95 0.127497 4 C py Vector 36 Occ=2.000000D+00 E=-3.916498D-01 MO Center= 5.8D-01, -2.2D+00, -1.7D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.256053 1 O px 65 -0.251126 3 O px 11 0.244645 1 O px 69 -0.239784 3 O px 3 0.172831 1 O px 9 0.169834 1 O pz 61 -0.169423 3 O px 67 -0.168462 3 O pz 13 0.162652 1 O pz 71 -0.160931 3 O pz Vector 37 Occ=2.000000D+00 E=-3.843319D-01 MO Center= 5.6D-01, -2.1D+00, -1.6D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.310260 1 O py 12 0.301593 1 O py 67 -0.264503 3 O pz 159 0.262487 6 C s 71 -0.252580 3 O pz 4 0.211871 1 O py 188 0.206284 7 C s 246 -0.195625 9 C s 63 -0.181490 3 O pz 65 0.155841 3 O px Vector 38 Occ=2.000000D+00 E=-3.368509D-01 MO Center= -2.8D-01, 2.1D+00, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 -0.302328 9 C s 159 0.286627 6 C s 215 -0.235119 8 O py 211 -0.216573 8 O py 216 0.211952 8 O pz 212 0.203277 8 O pz 214 -0.200025 8 O px 210 -0.189548 8 O px 207 -0.149887 8 O py 208 0.140905 8 O pz Vector 39 Occ=2.000000D+00 E=-3.082206D-01 MO Center= -2.2D-02, 4.9D-01, 2.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 268 -0.181489 10 C px 152 0.168891 6 C px 272 -0.159878 10 C px 156 0.152843 6 C px 123 0.146942 5 C px 127 0.132861 5 C px 301 0.126646 11 O px 297 0.123322 11 O px 270 -0.120696 10 C pz 264 -0.116252 10 C px Vector 40 Occ=2.000000D+00 E=-2.529091D-01 MO Center= -9.4D-02, 5.6D-01, 3.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 0.173299 4 C px 214 0.168676 8 O px 94 0.166159 4 C px 210 0.157795 8 O px 243 -0.152320 9 C px 239 -0.144610 9 C px 156 -0.120215 6 C px 100 0.116201 4 C pz 301 0.112770 11 O px 216 0.112200 8 O pz Vector 41 Occ=0.000000D+00 E=-5.711550D-02 MO Center= 3.6D-01, -9.2D-01, -8.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.303354 2 N px 36 0.243008 2 N px 42 0.201018 2 N pz 131 -0.193379 5 C px 69 -0.183172 3 O px 11 -0.180195 1 O px 276 -0.174365 10 C px 185 0.164407 7 C px 38 0.161557 2 N pz 32 0.157526 2 N px Vector 42 Occ=0.000000D+00 E= 8.501325D-04 MO Center= -9.5D-02, 3.9D-01, 2.9D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.620557 4 C s 188 5.117836 7 C s 103 4.449590 4 C py 246 -4.303960 9 C s 159 -4.026422 6 C s 343 -3.251056 14 H s 43 3.175182 2 N s 161 3.026472 6 C py 104 3.003216 4 C pz 277 -2.532727 10 C py Vector 43 Occ=0.000000D+00 E= 1.345553D-02 MO Center= 2.4D-01, 8.7D-01, -3.3D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.888085 7 C s 246 -4.810016 9 C s 323 -4.380995 12 H s 133 -3.898944 5 C pz 130 -3.694362 5 C s 275 -3.290980 10 C s 343 2.895651 14 H s 132 -2.237664 5 C py 159 2.190585 6 C s 248 -2.080462 9 C py Vector 44 Occ=0.000000D+00 E= 1.847230D-02 MO Center= -3.4D-01, 6.2D-01, 7.5D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.395980 6 C s 343 3.715795 14 H s 333 -3.528047 13 H s 161 3.054202 6 C py 188 -2.554810 7 C s 277 2.292869 10 C py 130 2.150690 5 C s 43 -1.980605 2 N s 246 -1.882661 9 C s 190 -1.795185 7 C py Vector 45 Occ=0.000000D+00 E= 2.594406D-02 MO Center= 2.8D-02, 6.0D-01, 1.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 276 0.732471 10 C px 160 0.566032 6 C px 247 -0.480688 9 C px 278 0.471573 10 C pz 162 0.387319 6 C pz 131 -0.383310 5 C px 102 -0.328851 4 C px 249 -0.314505 9 C pz 243 -0.308770 9 C px 133 -0.254171 5 C pz Vector 46 Occ=0.000000D+00 E= 3.648223D-02 MO Center= 3.2D-01, 1.3D+00, 3.3D-03, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 6.535416 9 C s 159 -5.922726 6 C s 333 -5.432171 13 H s 162 -5.297834 6 C pz 323 5.108048 12 H s 130 -4.305016 5 C s 160 4.009001 6 C px 188 3.748152 7 C s 191 -3.665652 7 C pz 343 -3.642529 14 H s Vector 47 Occ=0.000000D+00 E= 4.672448D-02 MO Center= 2.2D-01, -9.5D-02, -3.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.940647 7 C s 130 -11.639118 5 C s 43 7.898653 2 N s 246 -7.529098 9 C s 275 -6.556616 10 C s 104 6.376221 4 C pz 103 6.113902 4 C py 132 -4.890315 5 C py 162 -4.767988 6 C pz 191 -4.058481 7 C pz Vector 48 Occ=0.000000D+00 E= 6.332487D-02 MO Center= 2.6D-01, 6.0D-01, -1.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 1.293548 4 C px 131 -1.093326 5 C px 104 0.906912 4 C pz 133 -0.746556 5 C pz 276 -0.636790 10 C px 44 -0.479625 2 N px 278 -0.391028 10 C pz 46 -0.347063 2 N pz 103 -0.330094 4 C py 185 0.321096 7 C px Vector 49 Occ=0.000000D+00 E= 6.387867D-02 MO Center= -5.1D-01, 6.4D-02, 8.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.879428 4 C s 246 -14.563651 9 C s 188 12.494612 7 C s 43 -8.483591 2 N s 249 5.536167 9 C pz 190 -5.270256 7 C py 72 4.228636 3 O s 247 -3.814274 9 C px 159 -3.731316 6 C s 275 -3.516531 10 C s Vector 50 Occ=0.000000D+00 E= 6.535834D-02 MO Center= 3.5D-02, 6.5D-02, -1.4D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 1.035321 4 C px 104 0.722479 4 C pz 189 0.654219 7 C px 191 0.417129 7 C pz 44 -0.349334 2 N px 160 -0.257899 6 C px 103 -0.256023 4 C py 46 -0.240320 2 N pz 272 -0.224911 10 C px 218 -0.208560 8 O px Vector 51 Occ=0.000000D+00 E= 7.690701D-02 MO Center= -2.8D-02, 1.4D+00, 5.8D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.958004 4 C s 159 -9.956995 6 C s 246 -9.462532 9 C s 188 6.681070 7 C s 43 -5.189311 2 N s 323 -4.965507 12 H s 190 -4.794711 7 C py 191 -4.346397 7 C pz 333 3.925438 13 H s 132 3.594254 5 C py Vector 52 Occ=0.000000D+00 E= 9.112234D-02 MO Center= -2.1D-02, 7.5D-01, 3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 1.544677 7 C px 191 1.016548 7 C pz 102 -0.757174 4 C px 104 -0.496364 4 C pz 160 -0.465838 6 C px 276 -0.398916 10 C px 190 -0.394319 7 C py 44 0.359431 2 N px 247 0.359478 9 C px 162 -0.315077 6 C pz Vector 53 Occ=0.000000D+00 E= 9.195428D-02 MO Center= -1.6D-01, 5.8D-01, 4.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 247 1.281667 9 C px 249 0.839104 9 C pz 189 -0.827375 7 C px 160 -0.561828 6 C px 276 0.516772 10 C px 191 -0.510857 7 C pz 102 -0.415370 4 C px 278 0.371030 10 C pz 162 -0.331449 6 C pz 248 -0.319476 9 C py Vector 54 Occ=0.000000D+00 E= 9.710236D-02 MO Center= 3.1D-02, -1.4D-01, -9.6D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.862753 7 C s 43 7.245612 2 N s 130 -6.294092 5 C s 14 -5.875140 1 O s 246 4.885008 9 C s 132 -4.843451 5 C py 249 4.812936 9 C pz 101 -4.153255 4 C s 191 -3.918269 7 C pz 162 -3.405806 6 C pz Vector 55 Occ=0.000000D+00 E= 1.116886D-01 MO Center= -2.1D-01, -4.2D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.411649 2 N s 159 9.616745 6 C s 101 -8.315263 4 C s 104 6.494310 4 C pz 72 -5.477479 3 O s 103 4.860741 4 C py 188 4.623472 7 C s 14 -4.547051 1 O s 278 -4.366809 10 C pz 190 -3.983916 7 C py Vector 56 Occ=0.000000D+00 E= 1.253127D-01 MO Center= 1.1D+00, 1.4D+00, -1.1D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 32.869324 4 C s 188 30.653861 7 C s 246 -14.988713 9 C s 159 -13.742833 6 C s 130 -12.092505 5 C s 103 10.514743 4 C py 278 7.929156 10 C pz 162 -7.867135 6 C pz 191 -7.553253 7 C pz 333 -7.262270 13 H s Vector 57 Occ=0.000000D+00 E= 1.288786D-01 MO Center= 1.2D-01, 5.3D-01, 1.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 2.958848 7 C px 247 -2.871108 9 C px 102 2.419650 4 C px 249 -1.928945 9 C pz 191 1.726721 7 C pz 131 -1.656513 5 C px 104 1.582928 4 C pz 133 -1.151253 5 C pz 160 -0.774896 6 C px 248 0.756181 9 C py Vector 58 Occ=0.000000D+00 E= 1.294003D-01 MO Center= -6.4D-01, -5.3D-01, 7.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.566082 4 C s 246 -26.523935 9 C s 132 11.865709 5 C py 191 8.361170 7 C pz 162 8.257143 6 C pz 278 7.755361 10 C pz 190 -7.714427 7 C py 189 -7.455626 7 C px 161 7.319208 6 C py 159 -6.692705 6 C s Vector 59 Occ=0.000000D+00 E= 1.351695D-01 MO Center= 3.5D-01, 2.3D-01, -4.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.905520 4 C s 188 20.742122 7 C s 246 -14.083959 9 C s 159 -11.640919 6 C s 130 -8.251486 5 C s 277 7.461879 10 C py 275 -7.311817 10 C s 249 4.509141 9 C pz 133 -4.236816 5 C pz 14 4.184243 1 O s Vector 60 Occ=0.000000D+00 E= 1.357661D-01 MO Center= -1.3D-02, 2.3D-01, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 276 3.280462 10 C px 247 -2.323725 9 C px 102 -2.311784 4 C px 278 2.249882 10 C pz 249 -1.579662 9 C pz 104 -1.568618 4 C pz 160 1.437952 6 C px 162 1.048512 6 C pz 277 -0.810020 10 C py 103 0.536117 4 C py Vector 61 Occ=0.000000D+00 E= 1.400695D-01 MO Center= 8.1D-02, 5.8D-01, 1.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 36.114849 9 C s 159 -31.187047 6 C s 188 -20.422206 7 C s 248 17.010800 9 C py 275 14.504591 10 C s 191 -12.998102 7 C pz 189 10.954396 7 C px 190 9.135364 7 C py 130 6.580962 5 C s 277 -5.820745 10 C py Vector 62 Occ=0.000000D+00 E= 1.498746D-01 MO Center= -2.6D-01, -7.9D-01, 9.0D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 27.045547 6 C s 101 -14.046197 4 C s 246 -13.444598 9 C s 248 -11.230562 9 C py 343 10.485390 14 H s 191 9.831343 7 C pz 277 9.415952 10 C py 189 -8.127084 7 C px 278 -7.957646 10 C pz 276 7.679101 10 C px Vector 63 Occ=0.000000D+00 E= 1.545996D-01 MO Center= 8.5D-02, 1.2D+00, 3.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 28.357094 7 C s 101 -24.120752 4 C s 130 -20.484397 5 C s 161 -16.686508 6 C py 132 -12.835279 5 C py 43 12.750685 2 N s 133 -10.845100 5 C pz 162 -10.860039 6 C pz 104 8.705046 4 C pz 191 -8.227975 7 C pz Vector 64 Occ=0.000000D+00 E= 1.555000D-01 MO Center= 3.1D-01, 9.1D-01, -1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 6.489644 4 C px 131 -5.979622 5 C px 189 -6.004384 7 C px 247 5.982496 9 C px 160 5.818603 6 C px 276 -5.667510 10 C px 104 4.427287 4 C pz 191 -4.250761 7 C pz 133 -4.048107 5 C pz 249 3.997748 9 C pz Vector 65 Occ=0.000000D+00 E= 1.647925D-01 MO Center= 1.0D+00, 1.7D+00, -9.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 41.998418 6 C s 246 -27.438460 9 C s 130 20.951558 5 C s 191 20.402662 7 C pz 162 19.556201 6 C pz 101 -17.061533 4 C s 189 -17.020995 7 C px 188 -16.649870 7 C s 248 -15.578108 9 C py 190 -13.566660 7 C py Vector 66 Occ=0.000000D+00 E= 1.788975D-01 MO Center= -1.1D-01, 7.8D-02, 2.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 39.249508 4 C s 159 -27.329613 6 C s 188 21.082058 7 C s 43 -14.735435 2 N s 130 -10.509256 5 C s 191 -10.189979 7 C pz 246 -9.201822 9 C s 132 8.985058 5 C py 248 8.980311 9 C py 72 8.225071 3 O s Vector 67 Occ=0.000000D+00 E= 1.850019D-01 MO Center= -1.2D-01, -2.0D-01, 1.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.805436 7 C s 43 17.526015 2 N s 130 -15.922175 5 C s 159 -13.512174 6 C s 104 12.024221 4 C pz 14 -10.616181 1 O s 103 10.135682 4 C py 162 -10.051362 6 C pz 191 -9.900037 7 C pz 189 7.689765 7 C px Vector 68 Occ=0.000000D+00 E= 1.873373D-01 MO Center= 2.5D-01, 9.1D-01, -2.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 80.349119 9 C s 101 -42.600544 4 C s 159 -30.714222 6 C s 190 24.187271 7 C py 162 -23.959473 6 C pz 248 21.936725 9 C py 275 21.706747 10 C s 191 -19.435085 7 C pz 189 19.022196 7 C px 188 -17.448442 7 C s Vector 69 Occ=0.000000D+00 E= 1.909677D-01 MO Center= 2.7D-01, -1.1D+00, -8.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 3.262491 4 C px 104 2.355797 4 C pz 44 -2.313739 2 N px 46 -1.557397 2 N pz 276 -0.921008 10 C px 246 -0.868407 9 C s 103 -0.781004 4 C py 131 -0.664247 5 C px 160 -0.652874 6 C px 133 -0.582789 5 C pz Vector 70 Occ=0.000000D+00 E= 1.931885D-01 MO Center= 3.4D-01, 5.6D-01, -3.0D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -62.569081 7 C s 159 -59.013631 6 C s 101 58.382342 4 C s 132 39.198969 5 C py 130 34.373940 5 C s 162 24.250044 6 C pz 248 22.242126 9 C py 275 16.472110 10 C s 161 14.646846 6 C py 160 -12.435005 6 C px Vector 71 Occ=0.000000D+00 E= 1.976986D-01 MO Center= 2.0D-01, 3.7D-01, -1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 49.200823 6 C s 188 -43.622439 7 C s 101 -38.006236 4 C s 130 33.563132 5 C s 162 24.274273 6 C pz 191 19.852088 7 C pz 248 -17.363773 9 C py 103 -16.381848 4 C py 160 -16.445598 6 C px 189 -14.715709 7 C px Vector 72 Occ=0.000000D+00 E= 2.191403D-01 MO Center= -2.9D-01, 2.9D-01, 5.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 27.947965 9 C s 188 22.766223 7 C s 101 -20.178898 4 C s 162 -18.372364 6 C pz 130 -17.938046 5 C s 132 -15.153742 5 C py 191 -14.020120 7 C pz 189 10.910237 7 C px 249 -10.432607 9 C pz 160 10.374980 6 C px Vector 73 Occ=0.000000D+00 E= 2.277599D-01 MO Center= 1.9D-02, 5.8D-01, 1.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 1.268955 5 C px 276 1.091125 10 C px 102 -1.061826 4 C px 160 -0.974484 6 C px 133 0.843716 5 C pz 104 -0.694218 4 C pz 278 0.684694 10 C pz 272 -0.588133 10 C px 156 0.579378 6 C px 98 0.568619 4 C px Vector 74 Occ=0.000000D+00 E= 2.298087D-01 MO Center= 4.6D-03, 1.3D-01, 4.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 30.434568 6 C s 188 -26.169444 7 C s 130 23.307172 5 C s 162 16.407258 6 C pz 191 15.804281 7 C pz 246 -13.275986 9 C s 101 -12.886268 4 C s 189 -12.308222 7 C px 43 10.122094 2 N s 160 -8.792520 6 C px Vector 75 Occ=0.000000D+00 E= 2.494051D-01 MO Center= 5.1D-01, -1.8D+00, -1.4D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 -1.295930 5 C px 276 1.234516 10 C px 15 1.212662 1 O px 73 -1.168608 3 O px 133 -0.817833 5 C pz 17 0.806536 1 O pz 160 0.782269 6 C px 278 0.778838 10 C pz 75 -0.772394 3 O pz 247 -0.641172 9 C px Vector 76 Occ=0.000000D+00 E= 2.538955D-01 MO Center= 2.2D-01, -6.6D-01, -5.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 46.434852 7 C s 130 -25.034389 5 C s 132 -19.169550 5 C py 162 -17.337746 6 C pz 43 -11.347350 2 N s 160 9.881118 6 C px 275 -8.640402 10 C s 191 -7.358161 7 C pz 104 7.308197 4 C pz 161 -6.555503 6 C py Vector 77 Occ=0.000000D+00 E= 2.674435D-01 MO Center= -5.1D-01, 1.2D-01, 8.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 247 1.400565 9 C px 305 -1.179217 11 O px 73 1.138751 3 O px 102 -1.130796 4 C px 218 -1.045947 8 O px 160 -1.016454 6 C px 131 1.007452 5 C px 189 0.994056 7 C px 249 0.930674 9 C pz 44 -0.838858 2 N px Vector 78 Occ=0.000000D+00 E= 2.726261D-01 MO Center= 5.1D-01, 2.4D-01, -6.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 49.807587 4 C s 246 -29.491205 9 C s 188 20.747614 7 C s 159 -14.205690 6 C s 43 -9.613999 2 N s 161 9.464948 6 C py 190 -8.720554 7 C py 275 -8.011406 10 C s 133 -7.781981 5 C pz 323 -6.508421 12 H s Vector 79 Occ=0.000000D+00 E= 2.777900D-01 MO Center= -1.2D-02, 1.5D+00, 5.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 22.245342 9 C s 159 -18.930644 6 C s 188 -13.382742 7 C s 190 11.198057 7 C py 248 7.671986 9 C py 189 6.508036 7 C px 275 6.360408 10 C s 191 -5.541791 7 C pz 132 4.721842 5 C py 104 -4.585116 4 C pz Vector 80 Occ=0.000000D+00 E= 2.785720D-01 MO Center= -4.5D-01, 5.9D-01, 8.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 35.392767 4 C s 188 -30.628014 7 C s 130 26.151792 5 C s 246 -24.219858 9 C s 132 21.806348 5 C py 162 19.888961 6 C pz 191 15.685157 7 C pz 189 -11.983585 7 C px 161 10.717317 6 C py 160 -10.523276 6 C px Vector 81 Occ=0.000000D+00 E= 2.944662D-01 MO Center= -2.6D-01, 3.6D-01, 5.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 38.709742 7 C s 130 -24.549159 5 C s 101 -17.491401 4 C s 161 -15.845224 6 C py 132 -15.484591 5 C py 162 -14.973135 6 C pz 159 9.381048 6 C s 191 -8.952653 7 C pz 104 8.097723 4 C pz 133 -7.593889 5 C pz Vector 82 Occ=0.000000D+00 E= 2.989925D-01 MO Center= -4.9D-01, 1.0D+00, 1.1D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.839202 4 C s 159 -20.109099 6 C s 188 14.440688 7 C s 191 -11.457008 7 C pz 130 -9.982427 5 C s 249 9.820927 9 C pz 248 9.713857 9 C py 189 7.032743 7 C px 277 -6.908161 10 C py 242 -5.542812 9 C s Vector 83 Occ=0.000000D+00 E= 3.051119D-01 MO Center= 2.6D-01, -8.7D-01, -7.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 29.501201 9 C s 101 -20.117767 4 C s 162 -16.639602 6 C pz 132 -15.699155 5 C py 159 -11.997360 6 C s 130 -10.707809 5 C s 190 10.491206 7 C py 191 -10.518501 7 C pz 46 9.915238 2 N pz 188 9.893087 7 C s Vector 84 Occ=0.000000D+00 E= 3.085501D-01 MO Center= 1.2D-01, -1.3D+00, -6.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 6.186395 2 N px 102 -6.015962 4 C px 46 4.045959 2 N pz 104 -3.878283 4 C pz 131 2.575037 5 C px 15 -2.324462 1 O px 73 -2.012662 3 O px 133 1.666715 5 C pz 276 1.567209 10 C px 17 -1.533891 1 O pz Vector 85 Occ=0.000000D+00 E= 3.103707D-01 MO Center= -1.5D-01, -1.1D+00, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 76.359088 4 C s 159 -35.190850 6 C s 246 -34.355587 9 C s 132 29.966071 5 C py 278 18.759656 10 C pz 162 18.146981 6 C pz 130 13.840085 5 C s 43 -10.756669 2 N s 276 -10.519470 10 C px 160 -9.952937 6 C px Vector 86 Occ=0.000000D+00 E= 3.143599D-01 MO Center= -1.5D-02, -4.9D-01, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 45.086349 4 C s 159 -41.895948 6 C s 248 19.075224 9 C py 278 14.613913 10 C pz 132 11.508106 5 C py 276 -11.143856 10 C px 161 9.524781 6 C py 133 8.879368 5 C pz 191 -7.515566 7 C pz 343 -6.840668 14 H s Vector 87 Occ=0.000000D+00 E= 3.196516D-01 MO Center= 2.0D-01, 9.1D-01, 4.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.046975 7 C s 162 -15.367393 6 C pz 130 -15.214892 5 C s 160 10.499769 6 C px 132 -9.150478 5 C py 333 -6.963756 13 H s 277 5.904398 10 C py 131 -5.474651 5 C px 190 5.496876 7 C py 275 -5.368707 10 C s Vector 88 Occ=0.000000D+00 E= 3.317756D-01 MO Center= -3.9D-01, 7.3D-02, 6.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.852754 7 C s 101 15.296663 4 C s 130 -12.215591 5 C s 246 -7.338284 9 C s 162 -7.207722 6 C pz 132 -5.773342 5 C py 160 5.645561 6 C px 104 5.141533 4 C pz 103 4.702811 4 C py 333 -4.719307 13 H s Vector 89 Occ=0.000000D+00 E= 3.399117D-01 MO Center= -6.5D-01, 1.8D+00, 1.7D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 6.270454 7 C px 247 -5.942095 9 C px 191 4.254570 7 C pz 249 -3.927661 9 C pz 276 3.547430 10 C px 160 -3.172975 6 C px 102 -2.941287 4 C px 218 -2.314445 8 O px 131 2.260757 5 C px 162 -2.046892 6 C pz Vector 90 Occ=0.000000D+00 E= 3.409382D-01 MO Center= 4.0D-02, 3.1D-01, 4.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 9.201241 9 C s 304 -7.438542 11 O s 133 -7.130975 5 C pz 352 6.046542 15 H s 323 -5.838866 12 H s 248 5.707592 9 C py 278 -5.452804 10 C pz 217 -4.856112 8 O s 131 4.629814 5 C px 101 -4.347569 4 C s Vector 91 Occ=0.000000D+00 E= 3.586443D-01 MO Center= -8.5D-02, -8.2D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 33.916788 7 C s 130 -21.622190 5 C s 162 -19.986440 6 C pz 132 -19.314586 5 C py 160 13.260462 6 C px 103 11.803299 4 C py 159 -11.727283 6 C s 191 -10.908159 7 C pz 45 -9.773810 2 N py 189 8.610477 7 C px Vector 92 Occ=0.000000D+00 E= 3.653062D-01 MO Center= 1.8D-01, 3.1D-01, -1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 36.023456 6 C s 246 -27.296021 9 C s 188 -26.827182 7 C s 191 24.411341 7 C pz 130 21.563901 5 C s 248 -20.183522 9 C py 189 -17.548769 7 C px 162 16.060812 6 C pz 101 -13.013461 4 C s 160 -10.472904 6 C px Vector 93 Occ=0.000000D+00 E= 3.686305D-01 MO Center= -4.4D-02, 5.9D-01, 3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 60.122465 4 C s 159 -34.574588 6 C s 188 30.984681 7 C s 246 -26.169471 9 C s 104 15.487173 4 C pz 130 -15.327382 5 C s 191 -13.140719 7 C pz 103 11.019735 4 C py 249 10.839753 9 C pz 304 10.511372 11 O s Vector 94 Occ=0.000000D+00 E= 3.792276D-01 MO Center= 4.2D-01, -1.1D+00, -1.1D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.023868 2 N s 132 -13.340008 5 C py 14 -12.699562 1 O s 188 12.666230 7 C s 103 11.761601 4 C py 162 -11.751277 6 C pz 101 -10.192393 4 C s 72 -9.965598 3 O s 130 -9.823697 5 C s 246 9.731847 9 C s Vector 95 Occ=0.000000D+00 E= 3.912161D-01 MO Center= -1.5D-02, 3.1D-01, 1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 42.546433 7 C s 130 -26.950550 5 C s 43 16.512392 2 N s 132 -15.123184 5 C py 162 -15.179018 6 C pz 161 -13.529823 6 C py 191 -12.174841 7 C pz 104 10.218084 4 C pz 275 -9.215834 10 C s 189 9.027304 7 C px Vector 96 Occ=0.000000D+00 E= 4.034101D-01 MO Center= -1.2D-01, 4.3D-01, 3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 60.688044 9 C s 188 -51.141919 7 C s 159 -44.128296 6 C s 275 25.530749 10 C s 248 25.291484 9 C py 190 18.264153 7 C py 133 15.224058 5 C pz 130 15.135780 5 C s 189 12.097029 7 C px 132 11.960164 5 C py Vector 97 Occ=0.000000D+00 E= 4.256338D-01 MO Center= -3.6D-01, 1.1D+00, 9.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 48.400178 9 C s 188 -35.783376 7 C s 159 -31.705287 6 C s 275 17.421281 10 C s 190 16.295643 7 C py 248 15.652851 9 C py 130 11.287444 5 C s 101 -10.737239 4 C s 189 10.280508 7 C px 304 -9.951448 11 O s Vector 98 Occ=0.000000D+00 E= 4.400156D-01 MO Center= 5.2D-02, -8.3D-01, -3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 -45.883591 9 C s 101 43.019481 4 C s 188 16.577531 7 C s 275 -12.193996 10 C s 104 10.249443 4 C pz 191 9.053594 7 C pz 190 -8.778894 7 C py 103 8.417113 4 C py 189 -8.228633 7 C px 132 7.857022 5 C py Vector 99 Occ=0.000000D+00 E= 4.446929D-01 MO Center= 4.0D-01, 5.1D-01, -4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 27.367235 7 C s 43 -18.629748 2 N s 130 -14.990783 5 C s 72 8.904026 3 O s 132 -8.034065 5 C py 155 7.125093 6 C s 162 -6.542183 6 C pz 217 -6.560465 8 O s 103 -6.438487 4 C py 246 -6.133249 9 C s Vector 100 Occ=0.000000D+00 E= 4.609315D-01 MO Center= -2.9D-01, 3.6D-01, 5.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.793761 4 C s 304 -9.119711 11 O s 14 8.300444 1 O s 242 8.286135 9 C s 130 7.530226 5 C s 43 -7.112972 2 N s 249 6.757370 9 C pz 246 -6.522035 9 C s 271 5.186462 10 C s 161 4.559947 6 C py Vector 101 Occ=0.000000D+00 E= 4.773207D-01 MO Center= -6.5D-02, -6.3D-02, 7.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 34.075582 4 C s 159 -30.928066 6 C s 43 -14.343120 2 N s 132 10.825095 5 C py 278 9.386278 10 C pz 97 8.589579 4 C s 72 8.310937 3 O s 248 8.092499 9 C py 184 -7.616875 7 C s 191 -7.470554 7 C pz Vector 102 Occ=0.000000D+00 E= 4.815656D-01 MO Center= -1.1D-01, -2.6D-02, 1.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -27.756406 4 C s 43 26.017416 2 N s 159 13.242928 6 C s 14 -11.119015 1 O s 132 -10.879656 5 C py 271 -10.148555 10 C s 246 9.040941 9 C s 103 6.988815 4 C py 72 -6.941378 3 O s 104 6.955494 4 C pz Vector 103 Occ=0.000000D+00 E= 4.916562D-01 MO Center= 3.6D-01, 2.6D-01, -4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 20.322720 9 C s 72 -13.462183 3 O s 162 -13.394843 6 C pz 14 12.745955 1 O s 159 -11.717074 6 C s 271 -10.427512 10 C s 132 -9.769491 5 C py 160 9.327074 6 C px 46 8.924479 2 N pz 188 8.745404 7 C s Vector 104 Occ=0.000000D+00 E= 5.073408D-01 MO Center= 3.4D-01, -4.0D-01, -6.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.582161 4 C s 72 17.673814 3 O s 43 -15.478067 2 N s 246 -14.822461 9 C s 132 13.041729 5 C py 126 12.538393 5 C s 155 -8.946375 6 C s 46 -8.287575 2 N pz 162 7.979747 6 C pz 14 -7.748524 1 O s Vector 105 Occ=0.000000D+00 E= 5.209267D-01 MO Center= 6.1D-01, -4.6D-01, -1.1D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 24.052399 1 O s 72 -16.708659 3 O s 46 14.281140 2 N pz 44 -12.047301 2 N px 126 10.699104 5 C s 43 -10.532967 2 N s 45 -10.093701 2 N py 278 9.709236 10 C pz 188 8.344175 7 C s 246 -7.849293 9 C s Vector 106 Occ=0.000000D+00 E= 5.305881D-01 MO Center= 1.4D-01, 5.9D-01, 1.9D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 2.261574 4 C px 104 1.530711 4 C pz 276 -1.323060 10 C px 131 -1.164875 5 C px 247 1.052068 9 C px 44 -1.045022 2 N px 278 -0.897285 10 C pz 133 -0.780625 5 C pz 46 -0.733737 2 N pz 249 0.721001 9 C pz Vector 107 Occ=0.000000D+00 E= 5.403114D-01 MO Center= 2.6D-01, 1.9D-03, -3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 23.881231 6 C s 101 -14.451159 4 C s 248 -8.222965 9 C py 191 7.975933 7 C pz 14 -7.500581 1 O s 246 -7.341140 9 C s 72 6.958060 3 O s 130 6.361197 5 C s 189 -6.388773 7 C px 155 -6.336678 6 C s Vector 108 Occ=0.000000D+00 E= 5.417718D-01 MO Center= 3.7D-01, 6.3D-01, -3.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 0.914988 4 C px 44 -0.726027 2 N px 131 -0.700590 5 C px 276 -0.681947 10 C px 104 0.618550 4 C pz 127 0.604422 5 C px 46 -0.521789 2 N pz 133 -0.480694 5 C pz 278 -0.469401 10 C pz 272 0.436247 10 C px Vector 109 Occ=0.000000D+00 E= 5.633698D-01 MO Center= -2.2D-01, -1.6D-01, 2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 276 1.584994 10 C px 102 -1.094031 4 C px 278 1.064683 10 C pz 247 -1.019352 9 C px 272 -1.013477 10 C px 189 0.882159 7 C px 104 -0.696122 4 C pz 249 -0.683703 9 C pz 160 -0.618062 6 C px 274 -0.617287 10 C pz Vector 110 Occ=0.000000D+00 E= 5.685339D-01 MO Center= -4.8D-01, -1.6D-02, 7.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -17.311248 7 C s 130 16.759090 5 C s 162 13.295798 6 C pz 246 -12.212093 9 C s 101 12.002691 4 C s 132 11.545668 5 C py 97 10.717847 4 C s 43 -9.236984 2 N s 191 8.152580 7 C pz 160 -7.443539 6 C px Vector 111 Occ=0.000000D+00 E= 5.832418D-01 MO Center= -3.1D-01, 3.6D-01, 6.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 24.393909 6 C s 101 -14.624307 4 C s 97 -11.538186 4 C s 191 11.429452 7 C pz 242 10.515857 9 C s 188 -10.277100 7 C s 246 -9.641526 9 C s 130 9.108941 5 C s 189 -8.930286 7 C px 43 8.492632 2 N s Vector 112 Occ=0.000000D+00 E= 5.882181D-01 MO Center= 1.0D-01, 7.5D-01, 1.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 1.295168 5 C px 44 1.243418 2 N px 160 -1.214701 6 C px 102 -1.206445 4 C px 247 -1.107209 9 C px 276 1.051523 10 C px 189 0.930096 7 C px 133 0.861541 5 C pz 185 0.829604 7 C px 46 0.818676 2 N pz Vector 113 Occ=0.000000D+00 E= 6.110722D-01 MO Center= -7.1D-01, 1.1D+00, 1.5D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 35.800430 4 C s 188 -21.689354 7 C s 132 19.448709 5 C py 130 16.899629 5 C s 246 -16.084065 9 C s 159 -15.974677 6 C s 162 14.999482 6 C pz 278 9.724986 10 C pz 352 -9.151203 15 H s 161 8.060388 6 C py Vector 114 Occ=0.000000D+00 E= 6.191085D-01 MO Center= -4.3D-01, 8.7D-01, 9.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 276 0.684826 10 C px 357 0.451051 15 H px 156 -0.423022 6 C px 160 0.408554 6 C px 272 -0.401035 10 C px 257 0.392961 9 C dxy 278 0.394254 10 C pz 247 -0.389964 9 C px 102 -0.347873 4 C px 131 -0.333691 5 C px Vector 115 Occ=0.000000D+00 E= 6.291072D-01 MO Center= 1.5D-01, -1.9D-01, -2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.298280 4 C s 43 16.317828 2 N s 246 -13.318606 9 C s 188 9.373124 7 C s 97 -8.831783 4 C s 159 -8.851738 6 C s 103 7.575886 4 C py 104 7.573314 4 C pz 14 -6.569520 1 O s 273 -5.944943 10 C py Vector 116 Occ=0.000000D+00 E= 6.378975D-01 MO Center= 1.8D-01, 7.2D-01, -3.2D-04, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 160 1.349466 6 C px 156 -1.281999 6 C px 131 -1.218722 5 C px 243 1.128364 9 C px 127 0.986292 5 C px 158 -0.843595 6 C pz 162 0.835741 6 C pz 133 -0.777559 5 C pz 245 0.762686 9 C pz 129 0.679184 5 C pz Vector 117 Occ=0.000000D+00 E= 6.507274D-01 MO Center= 6.5D-02, 1.0D+00, 2.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 26.006445 9 C s 159 -20.993406 6 C s 191 -13.743947 7 C pz 130 -13.529397 5 C s 162 -13.140432 6 C pz 242 11.888495 9 C s 189 11.690167 7 C px 188 11.576273 7 C s 190 10.122536 7 C py 184 -9.850347 7 C s Vector 118 Occ=0.000000D+00 E= 6.561156D-01 MO Center= 6.2D-02, 7.7D-01, 2.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 1.573502 7 C px 98 1.105858 4 C px 187 1.048439 7 C pz 243 -0.992598 9 C px 44 -0.832859 2 N px 189 -0.773534 7 C px 100 0.734470 4 C pz 156 -0.691320 6 C px 245 -0.663248 9 C pz 46 -0.575804 2 N pz Vector 119 Occ=0.000000D+00 E= 6.617849D-01 MO Center= 5.5D-02, 4.8D-01, 1.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 -14.566060 9 C s 97 13.479464 4 C s 162 11.247461 6 C pz 242 10.455605 9 C s 130 10.078756 5 C s 101 9.284470 4 C s 132 8.943893 5 C py 43 -8.822756 2 N s 126 -8.651442 5 C s 188 -8.692951 7 C s Vector 120 Occ=0.000000D+00 E= 6.727523D-01 MO Center= 5.7D-02, 1.4D+00, 4.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.683091 7 C s 242 -15.182657 9 C s 155 -14.147464 6 C s 188 -6.586929 7 C s 271 6.508259 10 C s 132 6.241909 5 C py 180 -5.211924 7 C s 159 -4.958222 6 C s 304 4.534884 11 O s 332 4.307425 13 H s Vector 121 Occ=0.000000D+00 E= 6.905196D-01 MO Center= 2.0D-01, 3.7D-01, -1.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.638961 4 C px 131 1.409151 5 C px 127 -1.298342 5 C px 160 -1.207022 6 C px 247 -1.209552 9 C px 276 1.203458 10 C px 243 1.176287 9 C px 189 1.134447 7 C px 102 -1.122384 4 C px 100 1.088065 4 C pz Vector 122 Occ=0.000000D+00 E= 6.969122D-01 MO Center= -9.5D-02, 5.7D-01, 3.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 13.285689 9 C s 101 -12.056297 4 C s 188 -9.957874 7 C s 184 -9.605390 7 C s 97 9.347903 4 C s 126 -7.906521 5 C s 275 5.312834 10 C s 104 -5.074152 4 C pz 217 5.020550 8 O s 43 -4.942290 2 N s Vector 123 Occ=0.000000D+00 E= 7.139952D-01 MO Center= 4.3D-01, -7.6D-02, -6.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 30.534232 9 C s 159 -21.049871 6 C s 248 13.932996 9 C py 162 -11.649871 6 C pz 133 10.827814 5 C pz 97 -8.791484 4 C s 275 8.808649 10 C s 190 8.669885 7 C py 191 -8.513615 7 C pz 131 -8.181402 5 C px Vector 124 Occ=0.000000D+00 E= 7.291387D-01 MO Center= 1.9D-02, 8.9D-02, 1.6D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.137916 4 C s 159 -0.690098 6 C s 185 -0.585454 7 C px 156 0.449560 6 C px 102 -0.440810 4 C px 272 -0.442251 10 C px 103 0.413881 4 C py 187 -0.392999 7 C pz 188 0.386012 7 C s 327 -0.380666 12 H px Vector 125 Occ=0.000000D+00 E= 7.301866D-01 MO Center= 3.5D-01, 8.3D-01, -2.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 43.794166 4 C s 159 -25.242468 6 C s 188 15.201742 7 C s 184 13.284635 7 C s 246 -11.910974 9 C s 103 11.161566 4 C py 161 11.129589 6 C py 97 9.175819 4 C s 248 9.212693 9 C py 278 9.207752 10 C pz Vector 126 Occ=0.000000D+00 E= 7.490361D-01 MO Center= 2.4D-01, 7.6D-01, -7.5D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 10.234262 6 C s 159 8.282495 6 C s 97 -6.897350 4 C s 126 5.805819 5 C s 271 -5.277948 10 C s 184 -4.619356 7 C s 248 -4.606484 9 C py 186 -4.489771 7 C py 187 4.499524 7 C pz 246 -4.155001 9 C s Vector 127 Occ=0.000000D+00 E= 7.634117D-01 MO Center= -7.1D-02, 4.5D-01, 2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 1.198720 10 C px 44 0.825827 2 N px 243 -0.805766 9 C px 274 0.773886 10 C pz 98 -0.649720 4 C px 46 0.559134 2 N pz 245 -0.533487 9 C pz 156 -0.526931 6 C px 286 0.524678 10 C dxy 185 0.453769 7 C px Vector 128 Occ=0.000000D+00 E= 7.759698D-01 MO Center= 4.2D-01, 3.7D-01, -4.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 38.279275 4 C s 188 35.601977 7 C s 159 -19.275950 6 C s 130 -15.988382 5 C s 246 -15.205073 9 C s 126 13.590049 5 C s 43 -9.444836 2 N s 97 9.350381 4 C s 162 -8.913755 6 C pz 191 -8.198855 7 C pz Vector 129 Occ=0.000000D+00 E= 7.841891D-01 MO Center= 2.7D-01, -9.3D-01, -7.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 27.506280 4 C s 246 -18.400563 9 C s 97 -10.899347 4 C s 39 10.710648 2 N s 159 -8.664437 6 C s 271 6.601362 10 C s 132 6.511081 5 C py 188 6.422936 7 C s 14 -5.093493 1 O s 162 4.783118 6 C pz Vector 130 Occ=0.000000D+00 E= 8.081602D-01 MO Center= -1.4D-01, 1.3D-01, 2.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 24.615063 4 C s 159 -14.354250 6 C s 271 13.636517 10 C s 155 12.856958 6 C s 188 11.383272 7 C s 242 -9.696251 9 C s 246 -8.616031 9 C s 244 7.828364 9 C py 184 -7.220959 7 C s 126 -6.040384 5 C s Vector 131 Occ=0.000000D+00 E= 8.286101D-01 MO Center= 1.6D-01, 1.9D-01, -1.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 1.103252 4 C px 44 -0.932255 2 N px 40 0.885889 2 N px 156 0.883948 6 C px 127 -0.770556 5 C px 104 0.728450 4 C pz 185 -0.667581 7 C px 46 -0.611962 2 N pz 158 0.595933 6 C pz 42 0.589526 2 N pz Vector 132 Occ=0.000000D+00 E= 8.410467D-01 MO Center= -1.0D-01, 2.8D-01, 2.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -21.213520 10 C s 242 20.336917 9 C s 97 13.735408 4 C s 126 -8.580968 5 C s 188 -7.476639 7 C s 130 6.674027 5 C s 155 6.455783 6 C s 273 -5.718259 10 C py 184 -5.423840 7 C s 162 4.362608 6 C pz Vector 133 Occ=0.000000D+00 E= 8.523621D-01 MO Center= -3.8D-01, 8.1D-01, 8.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.570149 15 H px 40 0.491416 2 N px 199 0.487148 7 C dxy 337 -0.424092 13 H px 156 0.401735 6 C px 359 0.381201 15 H pz 347 -0.369803 14 H px 185 -0.344709 7 C px 202 0.337505 7 C dyz 272 0.323529 10 C px Vector 134 Occ=0.000000D+00 E= 8.617370D-01 MO Center= 1.9D-01, -1.1D-01, -3.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.351682 4 C s 126 16.474710 5 C s 271 -11.469427 10 C s 246 -10.110480 9 C s 99 -10.045161 4 C py 128 -9.188112 5 C py 100 8.502677 4 C pz 98 -8.182539 4 C px 132 7.051200 5 C py 184 5.958467 7 C s Vector 135 Occ=0.000000D+00 E= 8.662209D-01 MO Center= -2.0D-01, 3.9D-01, 4.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.389601 4 C s 188 -8.384784 7 C s 159 -6.625592 6 C s 100 -6.325450 4 C pz 130 6.129108 5 C s 244 -6.023869 9 C py 274 -5.902284 10 C pz 132 5.456736 5 C py 126 -5.156933 5 C s 43 -4.989369 2 N s Vector 136 Occ=0.000000D+00 E= 8.823785D-01 MO Center= 3.9D-01, -1.2D+00, -1.1D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 2.263870 4 C px 44 -1.992964 2 N px 40 1.670266 2 N px 104 1.503465 4 C pz 46 -1.332450 2 N pz 42 1.121065 2 N pz 131 -0.954598 5 C px 276 -0.747405 10 C px 98 -0.741985 4 C px 156 -0.730960 6 C px Vector 137 Occ=0.000000D+00 E= 8.829751D-01 MO Center= 1.2D-01, 1.2D-01, -1.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -6.273213 7 C s 159 6.196695 6 C s 217 6.011192 8 O s 242 -5.931742 9 C s 97 5.364337 4 C s 188 5.225482 7 C s 186 -5.101548 7 C py 246 -4.896102 9 C s 248 -4.817953 9 C py 43 -4.538333 2 N s Vector 138 Occ=0.000000D+00 E= 9.008214D-01 MO Center= 8.5D-02, 1.1D+00, 3.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 9.673253 7 C pz 188 9.577185 7 C s 244 -8.707911 9 C py 97 8.038640 4 C s 185 -7.623243 7 C px 155 7.261308 6 C s 271 -7.114744 10 C s 158 6.356261 6 C pz 130 -5.980691 5 C s 186 -4.730435 7 C py Vector 139 Occ=0.000000D+00 E= 9.092769D-01 MO Center= 4.1D-02, 4.2D-01, 1.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 -1.029176 9 C px 185 0.979701 7 C px 272 0.905719 10 C px 187 0.697279 7 C pz 245 -0.688876 9 C pz 274 0.589202 10 C pz 286 0.539948 10 C dxy 174 -0.474004 6 C dzz 156 -0.462124 6 C px 169 0.444897 6 C dxx Vector 140 Occ=0.000000D+00 E= 9.363561D-01 MO Center= -4.5D-01, 3.5D-01, 8.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.682523 7 C s 246 -14.284558 9 C s 271 -11.035201 10 C s 130 -10.357291 5 C s 275 -7.958070 10 C s 101 7.431135 4 C s 39 7.132602 2 N s 244 -6.965721 9 C py 304 6.887359 11 O s 245 -6.152353 9 C pz Vector 141 Occ=0.000000D+00 E= 9.716501D-01 MO Center= 1.7D-01, -3.7D-01, -3.9D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.744272 7 C s 155 13.337043 6 C s 39 10.527246 2 N s 130 -8.941551 5 C s 187 8.719234 7 C pz 97 -8.218609 4 C s 217 -7.346897 8 O s 126 -7.087090 5 C s 271 -6.272571 10 C s 186 5.937090 7 C py Vector 142 Occ=0.000000D+00 E= 9.846449D-01 MO Center= -2.0D-01, 3.7D-01, 4.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -11.781366 6 C s 101 10.926505 4 C s 188 9.178917 7 C s 242 6.290077 9 C s 130 -6.171767 5 C s 245 -6.072324 9 C pz 191 -5.946153 7 C pz 304 5.644100 11 O s 243 5.204673 9 C px 271 -5.038430 10 C s Vector 143 Occ=0.000000D+00 E= 1.007420D+00 MO Center= 4.1D-01, 2.3D-01, -5.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -7.543422 4 C s 97 7.368172 4 C s 126 -6.030633 5 C s 155 6.051712 6 C s 188 -5.996363 7 C s 242 6.016820 9 C s 128 5.843904 5 C py 246 5.786301 9 C s 10 5.129663 1 O s 187 4.111087 7 C pz Vector 144 Occ=0.000000D+00 E= 1.021680D+00 MO Center= 1.1D-01, 1.6D-01, -1.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 1.176258 6 C px 272 0.888949 10 C px 158 0.771156 6 C pz 127 -0.763474 5 C px 257 0.648663 9 C dxy 274 0.598493 10 C pz 337 -0.573145 13 H px 185 -0.528818 7 C px 129 -0.507725 5 C pz 111 0.479016 4 C dxx Vector 145 Occ=0.000000D+00 E= 1.040796D+00 MO Center= -1.6D-01, 2.1D-01, 3.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.530406 7 C s 97 15.027954 4 C s 246 -14.695298 9 C s 39 -14.311204 2 N s 184 -12.092528 7 C s 155 9.804209 6 C s 101 9.133938 4 C s 245 -8.120982 9 C pz 130 -8.028783 5 C s 99 -7.886043 4 C py Vector 146 Occ=0.000000D+00 E= 1.056241D+00 MO Center= 4.1D-01, 5.9D-01, -4.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 1.378377 5 C px 98 -1.200306 4 C px 129 0.931641 5 C pz 327 -0.873863 12 H px 100 -0.788254 4 C pz 156 -0.693224 6 C px 329 -0.581387 12 H pz 199 0.567447 7 C dxy 202 0.565961 7 C dyz 170 0.530652 6 C dxy Vector 147 Occ=0.000000D+00 E= 1.061711D+00 MO Center= -2.1D-01, -6.1D-01, 7.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.414118 7 C s 155 -11.021010 6 C s 126 8.884110 5 C s 130 -8.291204 5 C s 97 -5.912607 4 C s 99 -4.738618 4 C py 275 -4.745890 10 C s 68 -4.537711 3 O s 246 -4.328704 9 C s 132 -4.228166 5 C py Vector 148 Occ=0.000000D+00 E= 1.075385D+00 MO Center= -1.9D-02, -1.4D-01, -2.4D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.312468 4 C px 272 -1.170802 10 C px 127 -0.973795 5 C px 141 0.950205 5 C dxy 243 0.910224 9 C px 100 0.884324 4 C pz 274 -0.781892 10 C pz 347 0.783514 14 H px 144 0.698247 5 C dyz 129 -0.657698 5 C pz Vector 149 Occ=0.000000D+00 E= 1.111246D+00 MO Center= 5.5D-01, -2.3D+00, -1.7D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 -1.143743 3 O px 11 1.093893 1 O px 73 0.780792 3 O px 71 -0.775000 3 O pz 13 0.761210 1 O pz 15 -0.749444 1 O px 75 0.520756 3 O pz 17 -0.488468 1 O pz 131 0.450218 5 C px 65 0.447394 3 O px Vector 150 Occ=0.000000D+00 E= 1.112314D+00 MO Center= -1.3D+00, 4.5D-01, 2.1D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 11.883992 6 C s 188 -10.886328 7 C s 271 -9.546576 10 C s 126 -8.926499 5 C s 130 7.131662 5 C s 97 6.813000 4 C s 191 6.765414 7 C pz 159 6.639269 6 C s 304 6.302604 11 O s 184 -6.016681 7 C s Vector 151 Occ=0.000000D+00 E= 1.118225D+00 MO Center= 3.4D-01, -5.4D-01, -7.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 33.060966 4 C s 246 -19.619524 9 C s 271 -16.789760 10 C s 159 -11.239698 6 C s 132 11.011426 5 C py 242 8.608582 9 C s 126 -7.727256 5 C s 97 7.629239 4 C s 278 7.002062 10 C pz 14 6.846581 1 O s Vector 152 Occ=0.000000D+00 E= 1.126584D+00 MO Center= -2.6D-01, 2.3D-01, 4.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.763878 4 C s 271 15.433687 10 C s 159 -14.759910 6 C s 132 12.858522 5 C py 188 -12.311761 7 C s 43 -11.955649 2 N s 97 -10.592809 4 C s 39 -10.073644 2 N s 99 -7.972888 4 C py 72 7.763791 3 O s Vector 153 Occ=0.000000D+00 E= 1.134357D+00 MO Center= 4.3D-01, -9.4D-01, -1.0D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.171798 2 N px 11 0.864026 1 O px 15 -0.819907 1 O px 69 0.821557 3 O px 46 0.787901 2 N pz 73 -0.771424 3 O px 54 0.686673 2 N dxy 199 0.678496 7 C dxy 98 -0.653068 4 C px 13 0.579417 1 O pz Vector 154 Occ=0.000000D+00 E= 1.149009D+00 MO Center= -1.5D-01, 5.2D-01, 4.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.745217 6 C px 102 0.740028 4 C px 189 -0.725887 7 C px 214 -0.680767 8 O px 218 0.656224 8 O px 185 -0.633505 7 C px 286 0.633132 10 C dxy 301 -0.600374 11 O px 337 -0.577749 13 H px 44 -0.546066 2 N px Vector 155 Occ=0.000000D+00 E= 1.153453D+00 MO Center= 2.4D-01, -5.4D-01, -5.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 20.270349 6 C s 246 -16.017134 9 C s 184 11.053347 7 C s 242 -11.004769 9 C s 248 -10.467881 9 C py 191 7.688125 7 C pz 188 7.559840 7 C s 155 -7.154898 6 C s 101 -6.710380 4 C s 100 -6.510016 4 C pz Vector 156 Occ=0.000000D+00 E= 1.164138D+00 MO Center= -1.5D-01, 6.2D-01, 4.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 18.526452 6 C s 184 -17.338454 7 C s 126 -15.049492 5 C s 242 15.043422 9 C s 97 14.298824 4 C s 188 9.319624 7 C s 186 8.917853 7 C py 157 -8.589837 6 C py 271 -8.611787 10 C s 159 -8.357276 6 C s Vector 157 Occ=0.000000D+00 E= 1.167494D+00 MO Center= 1.0D-01, 3.5D-01, -2.4D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 35.654383 10 C s 126 34.322225 5 C s 155 -30.904311 6 C s 97 -29.082178 4 C s 242 -28.899854 9 C s 184 25.772558 7 C s 99 -17.074816 4 C py 273 15.889180 10 C py 129 14.240257 5 C pz 101 -12.353956 4 C s Vector 158 Occ=0.000000D+00 E= 1.170660D+00 MO Center= -2.8D-01, -8.5D-02, 3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.694995 2 N px 102 -1.489328 4 C px 301 1.165083 11 O px 46 1.112821 2 N pz 104 -1.037001 4 C pz 247 1.010057 9 C px 305 -0.935090 11 O px 40 -0.816258 2 N px 15 -0.789285 1 O px 156 0.767802 6 C px Vector 159 Occ=0.000000D+00 E= 1.190353D+00 MO Center= 5.5D-02, 3.4D-01, 4.8D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.443847 4 C s 184 10.730906 7 C s 97 -10.395176 4 C s 246 -9.524773 9 C s 126 8.749269 5 C s 244 -8.675681 9 C py 271 -7.451715 10 C s 132 6.971140 5 C py 159 -6.548586 6 C s 155 6.321447 6 C s Vector 160 Occ=0.000000D+00 E= 1.196734D+00 MO Center= -3.0D-01, -7.8D-02, 4.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 247 2.189502 9 C px 189 -1.793613 7 C px 276 -1.518342 10 C px 249 1.458764 9 C pz 102 1.432881 4 C px 191 -1.211299 7 C pz 301 1.133078 11 O px 44 -1.057157 2 N px 278 -0.999957 10 C pz 104 0.944587 4 C pz Vector 161 Occ=0.000000D+00 E= 1.202556D+00 MO Center= -7.6D-02, -1.2D+00, -3.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.914386 7 C s 43 15.873541 2 N s 242 15.563709 9 C s 246 -14.362174 9 C s 184 -12.546389 7 C s 155 12.427910 6 C s 126 -12.265649 5 C s 271 -11.145725 10 C s 99 9.593908 4 C py 39 9.215092 2 N s Vector 162 Occ=0.000000D+00 E= 1.207669D+00 MO Center= 1.9D-01, 5.8D-01, -6.4D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.726802 6 C s 246 -15.166230 9 C s 155 -13.246900 6 C s 14 -10.486432 1 O s 190 -7.371821 7 C py 248 -7.008594 9 C py 43 6.404591 2 N s 191 6.022918 7 C pz 189 -5.859752 7 C px 271 -5.681874 10 C s Vector 163 Occ=0.000000D+00 E= 1.214069D+00 MO Center= -2.8D-01, 1.6D+00, 1.0D+00, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 2.068125 7 C px 214 1.461298 8 O px 247 -1.394452 9 C px 191 1.330762 7 C pz 218 -1.219510 8 O px 216 0.976467 8 O pz 249 -0.940723 9 C pz 160 -0.884526 6 C px 220 -0.807097 8 O pz 286 0.755095 10 C dxy Vector 164 Occ=0.000000D+00 E= 1.217541D+00 MO Center= 8.6D-02, -2.3D-01, -2.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 13.776798 10 C s 43 -10.143984 2 N s 184 10.086985 7 C s 14 9.236558 1 O s 274 -8.911502 10 C pz 100 -8.554100 4 C pz 97 -6.837157 4 C s 244 -6.284006 9 C py 98 6.079239 4 C px 272 5.974615 10 C px Vector 165 Occ=0.000000D+00 E= 1.225021D+00 MO Center= 4.4D-01, -3.1D-01, -7.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 18.271887 5 C s 72 11.360176 3 O s 246 9.065296 9 C s 101 -7.422805 4 C s 43 -7.264451 2 N s 14 -7.143944 1 O s 99 -7.112574 4 C py 271 -5.971270 10 C s 45 5.751190 2 N py 129 5.248377 5 C pz Vector 166 Occ=0.000000D+00 E= 1.243879D+00 MO Center= -1.8D-01, -2.5D-01, 1.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.815444 1 O s 246 11.757393 9 C s 184 -11.032508 7 C s 72 -10.257633 3 O s 101 -9.179769 4 C s 46 7.704071 2 N pz 126 -7.430429 5 C s 44 -6.150604 2 N px 97 6.079561 4 C s 300 5.580760 11 O s Vector 167 Occ=0.000000D+00 E= 1.266421D+00 MO Center= -5.8D-01, 9.3D-01, 1.2D+00, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 28.442664 6 C s 246 -23.166574 9 C s 248 -11.891960 9 C py 191 11.439145 7 C pz 189 -9.640941 7 C px 300 -8.213336 11 O s 190 -8.075679 7 C py 271 8.045283 10 C s 184 7.611199 7 C s 162 7.119809 6 C pz Vector 168 Occ=0.000000D+00 E= 1.285983D+00 MO Center= -2.6D-01, 2.9D-01, 5.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.617342 9 C dxy 141 1.329634 5 C dxy 260 1.085386 9 C dyz 290 0.877409 10 C dzz 285 -0.833727 10 C dxx 144 0.764402 5 C dyz 287 0.763990 10 C dxz 170 0.746028 6 C dxy 272 0.515143 10 C px 142 0.490861 5 C dxz Vector 169 Occ=0.000000D+00 E= 1.297707D+00 MO Center= 1.5D-01, 1.4D-01, -1.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 18.678257 5 C s 246 -16.737503 9 C s 155 -16.122179 6 C s 271 13.333260 10 C s 43 -12.892584 2 N s 101 11.493686 4 C s 72 8.950756 3 O s 97 -6.514430 4 C s 245 6.461706 9 C pz 213 5.724127 8 O s Vector 170 Occ=0.000000D+00 E= 1.298428D+00 MO Center= 2.5D-01, 7.7D-01, -7.9D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 170 1.125984 6 C dxy 171 0.964704 6 C dxz 174 0.969337 6 C dzz 198 -0.753287 7 C dxx 141 0.702346 5 C dxy 169 -0.704360 6 C dxx 202 -0.679071 7 C dyz 127 0.636749 5 C px 203 0.592637 7 C dzz 247 0.590665 9 C px Vector 171 Occ=0.000000D+00 E= 1.305147D+00 MO Center= 1.0D-01, -2.5D-01, -2.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.040704 4 C s 246 -14.828542 9 C s 271 12.959466 10 C s 43 -12.882262 2 N s 155 9.450717 6 C s 184 -8.590375 7 C s 132 8.108551 5 C py 162 6.043461 6 C pz 72 5.225183 3 O s 300 -5.020810 11 O s Vector 172 Occ=0.000000D+00 E= 1.326166D+00 MO Center= 5.5D-02, 5.5D-01, 1.3D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.346838 4 C s 242 14.582376 9 C s 184 -13.207318 7 C s 186 11.228974 7 C py 126 -10.564162 5 C s 246 -10.161190 9 C s 155 9.907685 6 C s 271 -9.519436 10 C s 130 8.067570 5 C s 43 -8.020058 2 N s Vector 173 Occ=0.000000D+00 E= 1.333066D+00 MO Center= 1.9D-01, 3.0D-01, -1.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 15.388274 9 C s 126 -11.877722 5 C s 128 -9.211058 5 C py 155 8.551922 6 C s 158 -8.444411 6 C pz 188 -8.277395 7 C s 157 -7.611088 6 C py 97 -7.321042 4 C s 101 7.065588 4 C s 271 -6.681136 10 C s Vector 174 Occ=0.000000D+00 E= 1.352719D+00 MO Center= -1.9D-01, 1.2D-01, 3.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 -1.313105 10 C dxy 243 1.230185 9 C px 247 -1.092271 9 C px 272 -0.971956 10 C px 289 -0.964697 10 C dyz 276 0.949939 10 C px 189 0.934989 7 C px 102 -0.859384 4 C px 185 -0.842686 7 C px 245 0.769064 9 C pz Vector 175 Occ=0.000000D+00 E= 1.357115D+00 MO Center= 2.9D-01, -2.9D-01, -5.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.063898 2 N s 155 11.516097 6 C s 242 10.650150 9 C s 126 -8.789085 5 C s 14 -8.253021 1 O s 157 -6.575301 6 C py 186 6.464346 7 C py 68 6.325871 3 O s 128 -6.303266 5 C py 300 6.015180 11 O s Vector 176 Occ=0.000000D+00 E= 1.362385D+00 MO Center= 6.6D-01, -2.1D-01, -1.1D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.628442 1 O s 246 12.399224 9 C s 72 -8.651407 3 O s 126 8.637280 5 C s 46 8.516705 2 N pz 159 -8.406294 6 C s 162 -8.220315 6 C pz 188 8.137955 7 C s 132 -7.576682 5 C py 10 -6.946324 1 O s Vector 177 Occ=0.000000D+00 E= 1.379958D+00 MO Center= 4.2D-01, -6.5D-01, -8.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.336570 10 C s 72 10.085348 3 O s 14 -9.609486 1 O s 68 -7.897464 3 O s 10 7.763169 1 O s 188 -6.767525 7 C s 45 6.233005 2 N py 46 -5.915483 2 N pz 44 5.503445 2 N px 41 -4.592078 2 N py Vector 178 Occ=0.000000D+00 E= 1.392268D+00 MO Center= 2.3D-01, -2.9D-01, -4.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -15.468587 9 C s 126 15.347233 5 C s 99 -12.193199 4 C py 184 9.695552 7 C s 128 -9.430498 5 C py 98 -9.061039 4 C px 100 9.008708 4 C pz 97 -8.019099 4 C s 10 -7.698505 1 O s 274 7.464314 10 C pz Vector 179 Occ=0.000000D+00 E= 1.410279D+00 MO Center= -4.1D-02, -2.7D-01, -4.2D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 15.049403 10 C s 159 14.207475 6 C s 242 -13.003657 9 C s 246 -11.534474 9 C s 100 -7.167851 4 C pz 155 7.137082 6 C s 248 -6.930971 9 C py 191 6.500593 7 C pz 72 6.288278 3 O s 189 -5.394037 7 C px Vector 180 Occ=0.000000D+00 E= 1.413604D+00 MO Center= 3.2D-01, 2.4D-01, -3.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 170 1.367453 6 C dxy 173 1.193325 6 C dyz 286 -1.028675 10 C dxy 112 0.948380 4 C dxy 199 -0.812661 7 C dxy 169 0.775807 6 C dxx 189 -0.765749 7 C px 289 -0.754118 10 C dyz 102 0.719956 4 C px 160 0.710309 6 C px Vector 181 Occ=0.000000D+00 E= 1.424563D+00 MO Center= -6.6D-02, 3.6D-01, 2.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 22.227415 4 C s 271 -14.478717 10 C s 126 -14.399871 5 C s 155 11.387523 6 C s 188 -9.405891 7 C s 101 8.644999 4 C s 246 -8.429937 9 C s 213 -8.273859 8 O s 130 7.821032 5 C s 162 7.328253 6 C pz Vector 182 Occ=0.000000D+00 E= 1.455228D+00 MO Center= 3.8D-01, 7.6D-01, -2.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.790970 7 C s 155 -13.120123 6 C s 271 -11.334588 10 C s 242 8.660847 9 C s 101 -5.857981 4 C s 273 -5.283567 10 C py 244 -5.084847 9 C py 133 4.695673 5 C pz 159 4.644750 6 C s 157 4.200625 6 C py Vector 183 Occ=0.000000D+00 E= 1.466424D+00 MO Center= -1.1D-01, 1.2D+00, 6.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.266598 4 C s 126 -14.198007 5 C s 242 -12.305325 9 C s 101 11.900989 4 C s 159 -9.485085 6 C s 184 8.931386 7 C s 43 -7.971382 2 N s 188 -7.041372 7 C s 132 5.929528 5 C py 271 5.275490 10 C s Vector 184 Occ=0.000000D+00 E= 1.485842D+00 MO Center= -2.3D-01, 4.0D-01, 5.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 11.004671 5 C py 244 -9.340607 9 C py 100 -8.646746 4 C pz 274 -8.176136 10 C pz 186 -7.776793 7 C py 98 7.509399 4 C px 126 -7.456620 5 C s 99 6.988460 4 C py 97 6.536304 4 C s 271 6.481454 10 C s Vector 185 Occ=0.000000D+00 E= 1.516396D+00 MO Center= -2.8D-01, 4.7D-01, 6.0D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 14.037746 6 C s 97 13.860865 4 C s 101 -13.456198 4 C s 187 -10.192298 7 C pz 126 -9.837508 5 C s 271 -8.192936 10 C s 213 8.147428 8 O s 300 -7.316562 11 O s 245 6.772761 9 C pz 185 6.191827 7 C px Vector 186 Occ=0.000000D+00 E= 1.533351D+00 MO Center= 6.5D-02, 1.8D-01, -3.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 1.926745 5 C dxy 111 1.390832 4 C dxx 144 1.155155 5 C dyz 115 1.128905 4 C dyz 116 -1.129817 4 C dzz 290 -1.033918 10 C dzz 287 -0.987507 10 C dxz 286 -0.920849 10 C dxy 257 -0.905250 9 C dxy 170 0.869164 6 C dxy Vector 187 Occ=0.000000D+00 E= 1.542953D+00 MO Center= -7.0D-02, 3.6D-01, 2.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 30.086966 10 C s 242 -26.867907 9 C s 97 -24.949973 4 C s 101 -15.292630 4 C s 184 12.085539 7 C s 246 11.145186 9 C s 245 9.574376 9 C pz 273 8.922890 10 C py 155 -8.274501 6 C s 300 -7.353696 11 O s Vector 188 Occ=0.000000D+00 E= 1.564094D+00 MO Center= 4.6D-02, 1.2D+00, 3.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 19.576867 6 C s 101 16.866163 4 C s 184 -14.857188 7 C s 126 -14.333196 5 C s 159 -11.627929 6 C s 97 11.508865 4 C s 242 9.544698 9 C s 244 7.093813 9 C py 161 6.156656 6 C py 186 5.880502 7 C py Vector 189 Occ=0.000000D+00 E= 1.568395D+00 MO Center= 5.4D-01, -3.0D-01, -9.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 1.386097 4 C dxy 140 1.083957 5 C dxx 170 -1.062389 6 C dxy 145 -1.009154 5 C dzz 173 -0.978927 6 C dyz 286 -0.970974 10 C dxy 289 -0.834297 10 C dyz 98 0.821673 4 C px 185 -0.805251 7 C px 142 -0.772286 5 C dxz Vector 190 Occ=0.000000D+00 E= 1.572663D+00 MO Center= 3.9D-01, -2.1D+00, -1.4D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 -0.685057 4 C dxy 25 0.674848 1 O dxy 87 -0.595566 3 O dzz 84 -0.551624 3 O dxz 115 -0.525511 4 C dyz 28 0.521557 1 O dyz 286 0.523983 10 C dxy 82 0.516496 3 O dxx 144 -0.450787 5 C dyz 83 -0.441554 3 O dxy Vector 191 Occ=0.000000D+00 E= 1.587825D+00 MO Center= -6.5D-02, 8.1D-01, 4.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 29.345260 6 C s 271 -27.733138 10 C s 242 27.203117 9 C s 126 -25.596269 5 C s 184 -23.352966 7 C s 97 14.093177 4 C s 187 12.970216 7 C pz 244 -10.763988 9 C py 273 -10.501647 10 C py 99 10.440833 4 C py Vector 192 Occ=0.000000D+00 E= 1.611262D+00 MO Center= 1.8D-02, 8.6D-01, 3.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 12.350104 9 C s 159 -9.010163 6 C s 162 -8.705593 6 C pz 188 7.663741 7 C s 130 -7.311714 5 C s 191 -5.987909 7 C pz 248 5.919213 9 C py 160 5.836924 6 C px 39 -5.669763 2 N s 97 5.573924 4 C s Vector 193 Occ=0.000000D+00 E= 1.664641D+00 MO Center= 1.4D-01, -7.4D-01, -4.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.160807 7 C s 244 -7.552424 9 C py 155 6.970905 6 C s 128 6.384920 5 C py 274 -6.014847 10 C pz 187 5.524857 7 C pz 99 5.152662 4 C py 97 4.834116 4 C s 130 -4.823812 5 C s 126 -4.684364 5 C s Vector 194 Occ=0.000000D+00 E= 1.673535D+00 MO Center= -1.6D-01, -2.8D-01, 1.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.828630 4 C s 184 11.119810 7 C s 271 10.932513 10 C s 188 10.831939 7 C s 159 -9.902557 6 C s 155 -8.012324 6 C s 242 -7.814620 9 C s 39 7.247312 2 N s 130 -5.566135 5 C s 245 5.293356 9 C pz Vector 195 Occ=0.000000D+00 E= 1.708858D+00 MO Center= 4.2D-01, 9.6D-02, -5.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 10.628424 9 C s 155 9.165803 6 C s 184 -9.127454 7 C s 271 -7.834333 10 C s 39 -7.035360 2 N s 157 -5.577989 6 C py 186 5.584091 7 C py 101 -5.205286 4 C s 126 -5.130076 5 C s 245 -5.130468 9 C pz Vector 196 Occ=0.000000D+00 E= 1.731080D+00 MO Center= -8.7D-02, 5.6D-01, 3.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -13.510603 9 C s 184 13.441240 7 C s 246 -10.031230 9 C s 186 -8.666722 7 C py 155 -8.400763 6 C s 126 8.215134 5 C s 159 7.621544 6 C s 188 7.503734 7 C s 271 6.368381 10 C s 97 -6.146290 4 C s Vector 197 Occ=0.000000D+00 E= 1.747585D+00 MO Center= -1.2D-01, 1.5D+00, 7.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 13.642238 10 C s 242 -13.057681 9 C s 155 -12.345016 6 C s 97 -9.371677 4 C s 184 8.764434 7 C s 126 7.634258 5 C s 159 7.224051 6 C s 245 6.500429 9 C pz 187 -5.607485 7 C pz 213 5.560175 8 O s Vector 198 Occ=0.000000D+00 E= 1.750886D+00 MO Center= 4.3D-01, -1.5D+00, -1.2D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 1.673126 4 C dxy 40 1.128118 2 N px 54 0.968282 2 N dxy 113 0.884399 4 C dxz 286 -0.826136 10 C dxy 115 0.778548 4 C dyz 42 0.750486 2 N pz 83 -0.737538 3 O dxy 116 0.735981 4 C dzz 289 -0.671419 10 C dyz Vector 199 Occ=0.000000D+00 E= 1.819298D+00 MO Center= 3.3D-01, -1.1D+00, -9.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -7.912224 4 C s 39 7.382525 2 N s 97 -6.915553 4 C s 99 6.750745 4 C py 41 6.266597 2 N py 42 4.575922 2 N pz 159 4.302087 6 C s 100 4.255622 4 C pz 43 3.898804 2 N s 132 -2.883564 5 C py Vector 200 Occ=0.000000D+00 E= 1.826468D+00 MO Center= -8.6D-03, 5.6D-01, 2.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 6.802788 9 C s 242 -5.469451 9 C s 97 -4.824022 4 C s 184 4.654046 7 C s 244 -4.623104 9 C py 101 -4.230821 4 C s 186 -4.209270 7 C py 159 -3.456062 6 C s 162 -3.250012 6 C pz 274 -2.921873 10 C pz Vector 201 Occ=0.000000D+00 E= 1.846164D+00 MO Center= -6.1D-01, 1.8D+00, 1.6D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.795097 5 C dxy 202 -0.789989 7 C dyz 315 -0.785229 11 O dxy 198 -0.779038 7 C dxx 257 -0.765454 9 C dxy 227 0.687740 8 O dxx 199 -0.671592 7 C dxy 170 0.664692 6 C dxy 174 0.625960 6 C dzz 171 0.619106 6 C dxz Vector 202 Occ=0.000000D+00 E= 1.925937D+00 MO Center= -7.6D-01, 9.1D-01, 1.5D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.508814 9 C dxy 260 1.166077 9 C dyz 315 -1.102596 11 O dxy 198 0.971525 7 C dxx 141 -0.858934 5 C dxy 203 -0.806495 7 C dzz 202 0.739434 7 C dyz 228 -0.717130 8 O dxy 290 0.719556 10 C dzz 174 -0.652608 6 C dzz Vector 203 Occ=0.000000D+00 E= 1.936241D+00 MO Center= 3.9D-01, -1.8D+00, -1.3D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 11.260732 10 C s 100 -7.300030 4 C pz 126 -6.342911 5 C s 101 -6.125622 4 C s 39 -6.090515 2 N s 98 5.657254 4 C px 159 5.015273 6 C s 41 -4.957323 2 N py 10 4.851533 1 O s 242 -4.544953 9 C s Vector 204 Occ=0.000000D+00 E= 1.942715D+00 MO Center= 5.1D-01, -1.6D+00, -1.4D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 19.875142 2 N s 101 12.330488 4 C s 188 10.570413 7 C s 246 -7.070464 9 C s 99 6.502171 4 C py 43 -6.337246 2 N s 155 4.395671 6 C s 126 -4.362758 5 C s 130 -4.296078 5 C s 42 4.180676 2 N pz Vector 205 Occ=0.000000D+00 E= 1.954401D+00 MO Center= -7.6D-02, 3.4D-01, 2.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.844200 5 C s 188 -4.370875 7 C s 155 -3.995743 6 C s 259 3.603272 9 C dyy 246 3.412346 9 C s 39 -3.314411 2 N s 244 -2.935611 9 C py 287 2.714860 10 C dxz 157 2.695088 6 C py 128 2.568348 5 C py Vector 206 Occ=0.000000D+00 E= 1.973099D+00 MO Center= -1.0D+00, 8.9D-01, 1.9D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.068616 9 C dxy 286 0.942551 10 C dxy 318 -0.813376 11 O dyz 258 0.806398 9 C dxz 314 -0.800934 11 O dxx 301 -0.792367 11 O px 261 0.775913 9 C dzz 199 0.697612 7 C dxy 315 -0.694085 11 O dxy 228 0.642780 8 O dxy Vector 207 Occ=0.000000D+00 E= 2.001434D+00 MO Center= 4.0D-01, 2.6D-02, -6.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.034603 10 C s 155 -9.757537 6 C s 126 8.255661 5 C s 242 -8.084596 9 C s 97 -7.613538 4 C s 245 5.492489 9 C pz 184 5.216448 7 C s 186 -4.963538 7 C py 157 4.207016 6 C py 187 -4.217276 7 C pz Vector 208 Occ=0.000000D+00 E= 2.033547D+00 MO Center= 7.3D-02, -6.1D-02, -1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.140333 5 C s 155 -6.883914 6 C s 99 -5.520921 4 C py 143 3.917284 5 C dyy 97 -3.450604 4 C s 267 3.455021 10 C s 157 3.302493 6 C py 259 -3.216827 9 C dyy 129 3.195951 5 C pz 287 -3.016169 10 C dxz Vector 209 Occ=0.000000D+00 E= 2.070885D+00 MO Center= 3.7D-01, -7.9D-01, -8.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.575274 4 C s 39 6.272442 2 N s 115 4.784309 4 C dyz 188 4.620830 7 C s 271 4.444811 10 C s 246 -4.389335 9 C s 97 -4.235131 4 C s 289 3.874408 10 C dyz 144 3.446424 5 C dyz 112 -2.974497 4 C dxy Vector 210 Occ=0.000000D+00 E= 2.138225D+00 MO Center= 5.0D-01, -2.0D+00, -1.5D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.398563 2 N dxy 112 0.858185 4 C dxy 102 -0.724382 4 C px 86 0.711606 3 O dyz 44 0.705889 2 N px 24 -0.697647 1 O dxx 55 0.696775 2 N dxz 40 -0.692861 2 N px 57 0.678491 2 N dyz 82 0.673796 3 O dxx Vector 211 Occ=0.000000D+00 E= 2.152435D+00 MO Center= -2.6D-01, 1.5D+00, 9.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.262840 4 C s 155 5.261761 6 C s 172 5.033033 6 C dyy 151 4.798985 6 C s 159 -4.689335 6 C s 245 -4.683605 9 C pz 201 -4.574394 7 C dyy 271 -4.408746 10 C s 213 4.173699 8 O s 331 -4.083164 13 H s Vector 212 Occ=0.000000D+00 E= 2.216933D+00 MO Center= 1.3D-01, -1.8D-01, -2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 8.115570 4 C dyz 321 7.329689 12 H s 341 6.354467 14 H s 142 6.189098 5 C dxz 97 -5.904029 4 C s 114 5.774156 4 C dyy 43 5.616040 2 N s 145 -5.435633 5 C dzz 286 -4.750261 10 C dxy 288 -4.485935 10 C dyy Vector 213 Occ=0.000000D+00 E= 2.219438D+00 MO Center= -4.6D-01, 1.5D+00, 1.3D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 1.891577 7 C dxy 228 1.239334 8 O dxy 200 1.062478 7 C dxz 261 -0.994789 9 C dzz 256 0.988838 9 C dxx 203 0.905687 7 C dzz 214 -0.894915 8 O px 202 0.838446 7 C dyz 258 -0.828388 9 C dxz 286 -0.787148 10 C dxy Vector 214 Occ=0.000000D+00 E= 2.272765D+00 MO Center= -1.7D-01, 5.8D-01, 4.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 331 -6.549601 13 H s 321 6.427595 12 H s 172 6.220145 6 C dyy 145 -5.209299 5 C dzz 122 -4.980805 5 C s 142 5.000992 5 C dxz 151 4.986545 6 C s 341 -4.671682 14 H s 184 4.387629 7 C s 271 -3.916119 10 C s Vector 215 Occ=0.000000D+00 E= 2.301472D+00 MO Center= 4.8D-01, -1.8D+00, -1.4D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.226854 2 N dxx 83 1.179330 3 O dxy 57 1.123698 2 N dyz 58 -0.935406 2 N dzz 86 0.891077 3 O dyz 54 0.847827 2 N dxy 29 -0.760351 1 O dzz 24 0.701767 1 O dxx 141 -0.700747 5 C dxy 111 -0.694497 4 C dxx Vector 216 Occ=0.000000D+00 E= 2.326248D+00 MO Center= 1.4D-01, -7.8D-01, -5.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.574002 4 C s 188 12.602250 7 C s 246 -10.846848 9 C s 39 7.157043 2 N s 130 -5.362499 5 C s 202 -4.861267 7 C dyz 288 -4.792512 10 C dyy 341 4.659446 14 H s 275 -4.510910 10 C s 159 -4.255744 6 C s Vector 217 Occ=0.000000D+00 E= 2.448893D+00 MO Center= -9.4D-01, 8.8D-01, 1.7D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 6.703009 11 O s 155 6.266608 6 C s 351 -5.715040 15 H s 331 5.464194 13 H s 126 -4.856973 5 C s 321 -4.646170 12 H s 172 -4.259788 6 C dyy 302 4.222257 11 O py 188 -4.078496 7 C s 170 -3.965035 6 C dxy Vector 218 Occ=0.000000D+00 E= 2.469509D+00 MO Center= -9.8D-01, 6.7D-01, 1.7D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 15.446723 11 O s 188 -8.170964 7 C s 39 -6.418853 2 N s 245 -5.121471 9 C pz 101 -4.961185 4 C s 130 4.528701 5 C s 246 4.514705 9 C s 351 -4.069705 15 H s 258 3.740821 9 C dxz 261 -3.714238 9 C dzz Vector 219 Occ=0.000000D+00 E= 2.521747D+00 MO Center= -5.5D-01, 5.7D-02, 8.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.941611 4 C s 242 8.226212 9 C s 271 -7.189272 10 C s 39 5.086186 2 N s 341 -4.575188 14 H s 126 -4.311992 5 C s 186 4.104772 7 C py 97 4.074641 4 C s 273 -4.020660 10 C py 159 -3.589296 6 C s Vector 220 Occ=0.000000D+00 E= 2.547706D+00 MO Center= 2.0D-01, -8.3D-01, -6.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.353090 2 N s 155 7.034673 6 C s 202 5.459391 7 C dyz 10 -5.099086 1 O s 126 -4.935702 5 C s 68 -4.720209 3 O s 331 4.673314 13 H s 173 4.524746 6 C dyz 170 -3.933041 6 C dxy 184 -3.523466 7 C s Vector 221 Occ=0.000000D+00 E= 2.558263D+00 MO Center= 3.7D-01, -4.5D-01, -7.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.119297 4 C s 126 -8.097260 5 C s 246 -7.790393 9 C s 155 7.121231 6 C s 202 6.648589 7 C dyz 10 6.072323 1 O s 331 5.556547 13 H s 97 5.497898 4 C s 173 5.505569 6 C dyz 170 -4.766309 6 C dxy Vector 222 Occ=0.000000D+00 E= 2.599898D+00 MO Center= 4.1D-01, -2.1D+00, -1.4D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.028460 3 O s 10 -7.435080 1 O s 41 5.388390 2 N py 42 -5.123427 2 N pz 246 -5.009479 9 C s 40 4.764153 2 N px 100 4.768843 4 C pz 101 4.290029 4 C s 271 -4.245613 10 C s 70 4.108944 3 O py Vector 223 Occ=0.000000D+00 E= 2.669357D+00 MO Center= -4.0D-01, 2.0D+00, 1.4D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 12.779782 8 O s 271 6.583049 10 C s 186 -6.388601 7 C py 187 -6.385612 7 C pz 300 -6.407974 11 O s 242 -5.770264 9 C s 245 5.560588 9 C pz 215 -4.883028 8 O py 155 -4.848963 6 C s 188 4.537432 7 C s Vector 224 Occ=0.000000D+00 E= 2.685587D+00 MO Center= 3.8D-02, 5.2D-01, 1.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.496430 7 C px 239 0.488400 9 C px 123 0.474928 5 C px 268 0.472380 10 C px 94 0.463355 4 C px 119 -0.443069 5 C px 235 -0.439656 9 C px 264 -0.438742 10 C px 177 -0.429515 7 C px 90 -0.420045 4 C px Vector 225 Occ=0.000000D+00 E= 2.693198D+00 MO Center= -4.4D-01, 1.8D+00, 1.3D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.172531 6 C s 188 -5.801774 7 C s 191 5.501182 7 C pz 130 5.330931 5 C s 246 -5.230652 9 C s 189 -4.383744 7 C px 260 3.897898 9 C dyz 101 -3.840142 4 C s 162 3.835839 6 C pz 200 3.638528 7 C dxz Vector 226 Occ=0.000000D+00 E= 2.746103D+00 MO Center= 4.5D-01, -1.8D+00, -1.4D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.911872 2 N s 39 4.699126 2 N s 188 -3.940339 7 C s 101 -3.230064 4 C s 72 -3.137527 3 O s 14 -3.072951 1 O s 57 -3.006656 2 N dyz 271 -2.479137 10 C s 267 2.323815 10 C s 99 2.255316 4 C py Vector 227 Occ=0.000000D+00 E= 2.764567D+00 MO Center= -1.1D-02, -5.1D-01, -1.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.087363 6 C s 101 -4.714513 4 C s 331 4.598961 13 H s 126 -4.525806 5 C s 155 4.544372 6 C s 188 4.428344 7 C s 213 -3.873637 8 O s 267 -3.876836 10 C s 341 3.861414 14 H s 122 3.556349 5 C s Vector 228 Occ=0.000000D+00 E= 2.872327D+00 MO Center= -1.2D+00, 8.6D-01, 2.1D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.168729 6 C s 246 -6.017004 9 C s 188 5.369506 7 C s 242 -4.259414 9 C s 101 -4.036448 4 C s 248 -3.969386 9 C py 341 -3.063659 14 H s 304 2.881166 11 O s 275 -2.819883 10 C s 258 2.397981 9 C dxz Vector 229 Occ=0.000000D+00 E= 2.886826D+00 MO Center= 5.4D-01, 1.0D+00, -4.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.913725 6 C px 148 -0.690973 6 C px 123 0.667852 5 C px 94 -0.612505 4 C px 154 0.607135 6 C pz 119 -0.501536 5 C px 141 -0.470766 5 C dxy 181 -0.464463 7 C px 150 -0.459337 6 C pz 125 0.443768 5 C pz Vector 230 Occ=0.000000D+00 E= 2.913985D+00 MO Center= 2.7D-01, 1.6D-02, -3.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.844292 5 C px 94 0.802065 4 C px 268 -0.662023 10 C px 119 -0.608028 5 C px 90 -0.574589 4 C px 125 0.561351 5 C pz 96 0.533374 4 C pz 264 0.485044 10 C px 152 -0.449393 6 C px 270 -0.439849 10 C pz Vector 231 Occ=0.000000D+00 E= 2.921818D+00 MO Center= -3.0D-01, 7.2D-02, 4.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 239 1.016484 9 C px 235 -0.715846 9 C px 241 0.675854 9 C pz 94 -0.668061 4 C px 268 -0.652912 10 C px 237 -0.475946 9 C pz 90 0.473114 4 C px 264 0.469258 10 C px 96 -0.444000 4 C pz 270 -0.433829 10 C pz Vector 232 Occ=0.000000D+00 E= 2.961064D+00 MO Center= -3.1D-01, 1.1D+00, 8.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 1.148553 7 C px 177 -0.786755 7 C px 183 0.762754 7 C pz 268 -0.665950 10 C px 257 -0.627275 9 C dxy 239 -0.532088 9 C px 179 -0.522847 7 C pz 228 0.514009 8 O dxy 185 -0.505914 7 C px 264 0.463606 10 C px Vector 233 Occ=0.000000D+00 E= 2.967441D+00 MO Center= 8.4D-01, 1.1D+00, -8.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.458828 4 C s 321 -4.550568 12 H s 159 -4.325892 6 C s 39 3.939359 2 N s 331 -3.816964 13 H s 186 -3.668901 7 C py 99 3.553602 4 C py 246 -3.243677 9 C s 129 -3.225689 5 C pz 14 3.047851 1 O s Vector 234 Occ=0.000000D+00 E= 3.062785D+00 MO Center= -1.0D-01, -1.0D-01, 1.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.517684 10 C s 242 -5.957071 9 C s 273 5.768683 10 C py 101 -5.516561 4 C s 246 5.232989 9 C s 155 4.996165 6 C s 72 -4.351778 3 O s 341 4.318995 14 H s 331 3.018017 13 H s 245 2.983847 9 C pz Vector 235 Occ=0.000000D+00 E= 3.071886D+00 MO Center= 7.2D-02, 5.2D-01, 8.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.180133 6 C s 246 -4.791304 9 C s 191 2.469364 7 C pz 162 2.361624 6 C pz 248 -2.272497 9 C py 189 -2.172349 7 C px 14 -2.152452 1 O s 190 -2.106337 7 C py 46 -1.881791 2 N pz 72 1.817075 3 O s Vector 236 Occ=0.000000D+00 E= 3.091474D+00 MO Center= 2.1D-03, 4.6D-01, 1.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 135 0.638048 5 C dxy 251 0.639853 9 C dxy 280 -0.514377 10 C dxy 257 -0.484374 9 C dxy 138 0.408016 5 C dyz 164 -0.387269 6 C dxy 281 -0.378316 10 C dxz 254 0.364418 9 C dyz 284 -0.359932 10 C dzz 165 -0.324658 6 C dxz Vector 237 Occ=0.000000D+00 E= 3.133919D+00 MO Center= 1.3D-01, 5.7D-01, 1.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 0.571806 6 C dxy 181 0.499894 7 C px 106 -0.490892 4 C dxy 102 -0.444527 4 C px 280 -0.441799 10 C dxy 167 0.416193 6 C dyz 139 -0.358153 5 C dzz 283 -0.352793 10 C dyz 193 0.341636 7 C dxy 286 0.340893 10 C dxy Vector 238 Occ=0.000000D+00 E= 3.177855D+00 MO Center= -4.4D-01, 4.8D-01, 8.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.572322 2 N s 213 -6.990830 8 O s 101 -5.737687 4 C s 300 -5.612750 11 O s 159 5.066942 6 C s 72 -4.743622 3 O s 68 4.298894 3 O s 271 -4.110628 10 C s 39 3.774005 2 N s 126 -3.450147 5 C s Vector 239 Occ=0.000000D+00 E= 3.185069D+00 MO Center= 1.1D-01, 6.0D-01, 5.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.726934 5 C px 94 0.712941 4 C px 152 0.707380 6 C px 239 0.700695 9 C px 268 -0.674705 10 C px 170 -0.639553 6 C dxy 199 0.550453 7 C dxy 173 -0.518958 6 C dyz 125 -0.482892 5 C pz 96 0.474132 4 C pz Vector 240 Occ=0.000000D+00 E= 3.247724D+00 MO Center= 8.3D-01, -8.3D-01, -1.6D+00, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.941419 1 O s 43 -10.686563 2 N s 10 -10.580452 1 O s 101 8.952452 4 C s 188 -6.494816 7 C s 159 -6.190471 6 C s 213 -4.964465 8 O s 130 4.933766 5 C s 46 4.643521 2 N pz 132 4.125268 5 C py Vector 241 Occ=0.000000D+00 E= 3.256400D+00 MO Center= -5.9D-02, -9.0D-01, -2.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 12.848178 3 O s 68 -9.568211 3 O s 188 -7.732750 7 C s 213 -7.751190 8 O s 14 -7.127810 1 O s 132 6.279476 5 C py 45 5.331200 2 N py 43 -5.096278 2 N s 155 5.051639 6 C s 162 4.868487 6 C pz Vector 242 Occ=0.000000D+00 E= 3.285321D+00 MO Center= -1.9D-01, 4.6D-01, 4.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 9.069755 9 C s 300 7.486883 11 O s 72 -6.545617 3 O s 184 -5.779141 7 C s 68 5.222600 3 O s 271 -4.561581 10 C s 14 4.507609 1 O s 101 -4.281119 4 C s 159 -3.935552 6 C s 46 3.117448 2 N pz Vector 243 Occ=0.000000D+00 E= 3.316338D+00 MO Center= -1.2D-01, 9.0D-01, 5.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.304977 4 C s 213 10.033501 8 O s 246 -9.288000 9 C s 242 -8.220786 9 C s 155 -7.487203 6 C s 184 6.784459 7 C s 300 -6.087825 11 O s 186 -5.395717 7 C py 271 5.288817 10 C s 126 4.401562 5 C s Vector 244 Occ=0.000000D+00 E= 3.320589D+00 MO Center= 6.4D-02, 1.5D-01, -4.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 -0.624958 10 C dxy 280 0.608857 10 C dxy 283 0.537858 10 C dyz 289 -0.457943 10 C dyz 111 0.453134 4 C dxx 134 0.430564 5 C dxx 115 0.423815 4 C dyz 164 0.410633 6 C dxy 279 0.366948 10 C dxx 139 -0.357399 5 C dzz Vector 245 Occ=0.000000D+00 E= 3.344829D+00 MO Center= 4.9D-02, 5.5D-01, 1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -10.927047 10 C s 155 10.147325 6 C s 159 -9.299714 6 C s 242 8.563201 9 C s 300 7.963756 11 O s 97 7.740100 4 C s 213 -7.052343 8 O s 101 6.317434 4 C s 245 -5.818074 9 C pz 188 -5.522259 7 C s Vector 246 Occ=0.000000D+00 E= 3.352137D+00 MO Center= -1.2D-02, 7.3D-01, 2.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.710047 9 C dxy 135 -0.604272 5 C dxy 257 -0.605160 9 C dxy 254 0.545594 9 C dyz 98 0.494744 4 C px 193 -0.486481 7 C dxy 185 0.464716 7 C px 199 0.443441 7 C dxy 168 0.433536 6 C dzz 165 0.414224 6 C dxz Vector 247 Occ=0.000000D+00 E= 3.374664D+00 MO Center= 2.0D-01, 5.6D-01, -8.5D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.462853 2 N s 271 -9.327926 10 C s 101 -7.969487 4 C s 126 -7.588192 5 C s 242 6.107156 9 C s 246 6.137526 9 C s 155 5.456593 6 C s 14 -4.514482 1 O s 132 -4.231545 5 C py 273 -4.176529 10 C py Vector 248 Occ=0.000000D+00 E= 3.381104D+00 MO Center= 2.1D-01, 8.2D-01, -1.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.688103 4 C dxy 112 -0.570322 4 C dxy 109 0.520934 4 C dyz 135 -0.505881 5 C dxy 197 0.469906 7 C dzz 192 -0.464965 7 C dxx 141 0.456618 5 C dxy 138 -0.413584 5 C dyz 163 0.411237 6 C dxx 272 -0.410628 10 C px Vector 249 Occ=0.000000D+00 E= 3.386845D+00 MO Center= 3.9D-01, 4.8D-01, -4.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.999726 5 C s 188 8.038031 7 C s 242 -6.342313 9 C s 130 -4.938103 5 C s 186 -4.385954 7 C py 97 -4.104298 4 C s 184 3.879845 7 C s 157 3.719715 6 C py 213 3.708171 8 O s 132 -3.550550 5 C py Vector 250 Occ=0.000000D+00 E= 3.403465D+00 MO Center= -1.6D-01, 3.0D-01, 3.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.029213 10 C s 246 -9.610963 9 C s 159 9.140461 6 C s 155 -6.543085 6 C s 191 4.318419 7 C pz 248 -4.223511 9 C py 72 3.746889 3 O s 162 3.707153 6 C pz 189 -3.695031 7 C px 43 -3.624263 2 N s Vector 251 Occ=0.000000D+00 E= 3.413086D+00 MO Center= -9.8D-02, 6.5D-01, 3.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.927565 7 C dxy 196 0.657515 7 C dyz 199 -0.605613 7 C dxy 202 -0.482878 7 C dyz 98 0.394895 4 C px 112 -0.385467 4 C dxy 250 -0.384758 9 C dxx 110 0.372413 4 C dzz 127 -0.362507 5 C px 107 0.359612 4 C dxz Vector 252 Occ=0.000000D+00 E= 3.423232D+00 MO Center= 1.6D-01, 6.9D-01, 2.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.451204 5 C s 43 -5.188208 2 N s 159 -4.460152 6 C s 242 -3.654148 9 C s 99 -3.624682 4 C py 101 2.782403 4 C s 155 -2.611297 6 C s 157 2.590804 6 C py 274 2.595992 10 C pz 246 2.582257 9 C s Vector 253 Occ=0.000000D+00 E= 3.462508D+00 MO Center= -4.8D-01, 1.5D-01, 7.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.540176 7 C s 97 4.722414 4 C s 271 -4.398278 10 C s 130 -4.199684 5 C s 101 4.135187 4 C s 242 3.524061 9 C s 274 3.536862 10 C pz 159 -3.197117 6 C s 184 -3.073569 7 C s 272 -3.045825 10 C px Vector 254 Occ=0.000000D+00 E= 3.513466D+00 MO Center= 9.1D-02, 7.0D-01, 1.3D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.113549 7 C s 130 -4.611925 5 C s 97 -3.343084 4 C s 184 3.205031 7 C s 132 -3.114013 5 C py 162 -2.862728 6 C pz 186 2.785849 7 C py 187 2.533456 7 C pz 100 -2.483943 4 C pz 213 -2.478494 8 O s Vector 255 Occ=0.000000D+00 E= 3.532195D+00 MO Center= 3.3D-01, 2.5D-01, -4.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.273340 7 C s 162 -4.444006 6 C pz 130 -4.196526 5 C s 242 3.581518 9 C s 159 -3.452115 6 C s 246 3.327561 9 C s 273 -3.324862 10 C py 132 -3.231347 5 C py 155 -3.104560 6 C s 14 3.071341 1 O s Vector 256 Occ=0.000000D+00 E= 3.541307D+00 MO Center= 1.7D-02, 6.7D-01, 2.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 202 0.680916 7 C dyz 257 0.665160 9 C dxy 199 0.657149 7 C dxy 196 -0.587035 7 C dyz 198 0.580909 7 C dxx 111 0.557640 4 C dxx 193 -0.548819 7 C dxy 105 -0.537319 4 C dxx 260 0.535857 9 C dyz 192 -0.523140 7 C dxx Vector 257 Occ=0.000000D+00 E= 3.552820D+00 MO Center= 1.8D-01, 1.4D-01, -2.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.776789 10 C s 100 -5.055322 4 C pz 155 -4.437713 6 C s 98 3.790489 4 C px 242 -3.576172 9 C s 159 -3.300538 6 C s 97 -3.244377 4 C s 184 3.006825 7 C s 128 2.833206 5 C py 157 2.626299 6 C py Vector 258 Occ=0.000000D+00 E= 3.563306D+00 MO Center= 1.5D-01, 7.1D-01, 3.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 170 0.731723 6 C dxy 164 -0.678140 6 C dxy 156 -0.652739 6 C px 173 0.649425 6 C dyz 286 -0.588929 10 C dxy 167 -0.561180 6 C dyz 289 -0.540438 10 C dyz 280 0.512970 10 C dxy 272 -0.494351 10 C px 199 -0.453703 7 C dxy Vector 259 Occ=0.000000D+00 E= 3.572947D+00 MO Center= 8.3D-02, 6.6D-01, 1.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 0.810463 4 C dxy 106 -0.698545 4 C dxy 199 -0.658814 7 C dxy 256 -0.590954 9 C dxx 115 0.558981 4 C dyz 193 0.551969 7 C dxy 127 -0.505524 5 C px 261 0.495079 9 C dzz 109 -0.471197 4 C dyz 250 0.458967 9 C dxx Vector 260 Occ=0.000000D+00 E= 3.601640D+00 MO Center= -7.1D-02, 2.6D-01, 2.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.696357 9 C dxy 257 -0.626244 9 C dxy 112 -0.617053 4 C dxy 135 0.612344 5 C dxy 141 -0.589549 5 C dxy 280 0.549374 10 C dxy 106 0.539815 4 C dxy 144 -0.527189 5 C dyz 138 0.486656 5 C dyz 286 -0.443399 10 C dxy Vector 261 Occ=0.000000D+00 E= 3.613111D+00 MO Center= -1.9D-02, 5.5D-01, 2.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.487967 4 C s 126 -13.621498 5 C s 155 10.676779 6 C s 271 -9.725250 10 C s 184 -9.117070 7 C s 246 -7.326072 9 C s 129 -5.584514 5 C pz 157 -5.279824 6 C py 242 5.100174 9 C s 99 4.773546 4 C py Vector 262 Occ=0.000000D+00 E= 3.635543D+00 MO Center= 1.2D-01, 5.7D-01, 4.1D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 11.460556 6 C s 126 -9.447220 5 C s 184 -9.256831 7 C s 242 5.895885 9 C s 99 4.226247 4 C py 271 -4.169132 10 C s 39 3.803928 2 N s 187 3.703129 7 C pz 157 -3.568022 6 C py 273 -3.582325 10 C py Vector 263 Occ=0.000000D+00 E= 3.663057D+00 MO Center= -2.5D-01, 4.7D-01, 5.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.505567 5 C s 97 -13.239518 4 C s 271 12.520158 10 C s 242 -11.715314 9 C s 155 -11.121754 6 C s 101 -8.413233 4 C s 273 7.371851 10 C py 184 7.099394 7 C s 99 -6.962892 4 C py 159 6.112648 6 C s Vector 264 Occ=0.000000D+00 E= 3.673636D+00 MO Center= 1.1D-01, 2.2D-01, -7.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 1.175688 4 C dxy 199 1.138814 7 C dxy 170 -1.005921 6 C dxy 286 -0.974090 10 C dxy 289 -0.871769 10 C dyz 173 -0.803852 6 C dyz 145 -0.749759 5 C dzz 272 -0.750768 10 C px 127 -0.741116 5 C px 140 0.720086 5 C dxx Vector 265 Occ=0.000000D+00 E= 3.730857D+00 MO Center= 5.7D-02, 7.8D-01, 2.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.254277 7 C s 242 -12.408565 9 C s 155 -9.132412 6 C s 271 6.999325 10 C s 186 -5.115637 7 C py 188 -4.985940 7 C s 126 4.021017 5 C s 273 3.633730 10 C py 245 3.589216 9 C pz 43 -3.446333 2 N s Vector 266 Occ=0.000000D+00 E= 3.741580D+00 MO Center= -6.9D-02, 6.4D-01, 3.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 1.112961 5 C dxy 257 -0.940554 9 C dxy 144 0.774679 5 C dyz 286 -0.767891 10 C dxy 115 0.705919 4 C dyz 135 -0.662289 5 C dxy 111 0.658038 4 C dxx 198 -0.645587 7 C dxx 174 0.641545 6 C dzz 112 0.635277 4 C dxy Vector 267 Occ=0.000000D+00 E= 3.762861D+00 MO Center= -6.9D-02, 6.4D-01, 3.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.678265 4 C s 186 4.205943 7 C py 126 -4.024592 5 C s 244 3.898371 9 C py 246 3.907748 9 C s 184 -3.859496 7 C s 188 2.851531 7 C s 191 -2.691186 7 C pz 260 -2.702397 9 C dyz 130 -2.549616 5 C s Vector 268 Occ=0.000000D+00 E= 3.786918D+00 MO Center= 2.6D-01, 5.2D-01, -1.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.667160 4 C s 97 -3.563121 4 C s 246 -3.083216 9 C s 128 -2.693256 5 C py 158 -2.384237 6 C pz 271 2.253204 10 C s 173 2.202665 6 C dyz 100 -1.975813 4 C pz 99 -1.961793 4 C py 287 -1.919826 10 C dxz Vector 269 Occ=0.000000D+00 E= 3.816638D+00 MO Center= -1.1D+00, 1.1D+00, 2.1D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.036010 9 C dxy 354 0.907120 15 H px 260 0.718131 9 C dyz 356 0.603191 15 H pz 357 -0.547620 15 H px 251 -0.523512 9 C dxy 141 -0.459432 5 C dxy 170 -0.441600 6 C dxy 290 0.432533 10 C dzz 199 0.423602 7 C dxy Vector 270 Occ=0.000000D+00 E= 3.877272D+00 MO Center= -1.6D-01, 9.0D-01, 5.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 6.898269 9 C s 271 -6.391530 10 C s 97 4.449190 4 C s 184 -3.612652 7 C s 101 3.576069 4 C s 159 -3.433317 6 C s 331 2.959207 13 H s 151 -2.814307 6 C s 245 -2.654033 9 C pz 186 2.504394 7 C py Vector 271 Occ=0.000000D+00 E= 3.883385D+00 MO Center= 4.1D-01, -1.5D+00, -1.2D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.314876 2 N px 32 -0.988673 2 N px 38 0.873508 2 N pz 102 -0.870244 4 C px 40 -0.700582 2 N px 44 0.675715 2 N px 34 -0.657164 2 N pz 286 -0.635719 10 C dxy 104 -0.577274 4 C pz 98 0.573418 4 C px Vector 272 Occ=0.000000D+00 E= 3.912818D+00 MO Center= 8.8D-02, 5.3D-01, 6.8D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -12.626824 7 C s 242 12.464846 9 C s 97 11.749339 4 C s 126 -11.330500 5 C s 271 -10.807211 10 C s 155 10.619328 6 C s 157 -5.082052 6 C py 186 4.988450 7 C py 115 4.572466 4 C dyz 259 -4.192802 9 C dyy Vector 273 Occ=0.000000D+00 E= 3.933487D+00 MO Center= -4.4D-02, 4.0D-01, 2.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 12.227762 9 C s 184 -12.130449 7 C s 271 -12.091665 10 C s 97 11.821549 4 C s 155 10.102834 6 C s 126 -8.431624 5 C s 245 -5.188526 9 C pz 273 -4.825102 10 C py 173 -4.488969 6 C dyz 142 4.311556 5 C dxz Vector 274 Occ=0.000000D+00 E= 3.974737D+00 MO Center= 1.1D+00, 1.4D+00, -1.1D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 0.671205 12 H px 334 0.637305 13 H px 327 -0.568455 12 H px 337 -0.513612 13 H px 326 0.446058 12 H pz 336 0.423701 13 H pz 329 -0.378879 12 H pz 164 -0.362970 6 C dxy 102 -0.342263 4 C px 339 -0.340922 13 H pz Vector 275 Occ=0.000000D+00 E= 3.997907D+00 MO Center= -6.3D-01, -1.2D+00, 5.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 0.884092 14 H px 347 -0.791750 14 H px 286 -0.629469 10 C dxy 346 0.587947 14 H pz 280 0.549881 10 C dxy 289 -0.529028 10 C dyz 349 -0.526433 14 H pz 283 0.471029 10 C dyz 285 -0.326918 10 C dxx 272 0.312813 10 C px Vector 276 Occ=0.000000D+00 E= 4.027622D+00 MO Center= 9.6D-01, 1.5D+00, -9.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 0.701083 13 H px 337 -0.649006 13 H px 324 -0.599987 12 H px 327 0.568951 12 H px 170 0.466014 6 C dxy 336 0.465974 13 H pz 156 0.434021 6 C px 339 -0.429688 13 H pz 127 -0.423285 5 C px 164 -0.403344 6 C dxy Vector 277 Occ=0.000000D+00 E= 4.034642D+00 MO Center= 6.6D-02, 8.9D-01, 2.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.756261 6 C s 184 -4.353149 7 C s 188 4.145762 7 C s 331 3.638523 13 H s 242 3.507713 9 C s 271 -3.421363 10 C s 321 -3.346881 12 H s 126 -3.232422 5 C s 142 -2.911663 5 C dxz 172 -2.924467 6 C dyy Vector 278 Occ=0.000000D+00 E= 4.073279D+00 MO Center= 1.1D-01, 1.1D-01, -1.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.690473 5 C s 155 -7.228328 6 C s 97 -6.954853 4 C s 188 5.837991 7 C s 271 4.839152 10 C s 242 -4.320989 9 C s 115 -3.518399 4 C dyz 130 -3.455374 5 C s 122 -3.260346 5 C s 273 2.621614 10 C py Vector 279 Occ=0.000000D+00 E= 4.105738D+00 MO Center= 1.2D-01, 9.7D-01, 1.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 331 3.919090 13 H s 155 3.080939 6 C s 341 2.808713 14 H s 170 -2.719627 6 C dxy 188 -2.598836 7 C s 202 2.538791 7 C dyz 173 2.520533 6 C dyz 172 -2.431442 6 C dyy 288 -2.342484 10 C dyy 286 -2.020794 10 C dxy Vector 280 Occ=0.000000D+00 E= 4.126049D+00 MO Center= 1.8D-02, 9.2D-02, 8.4D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.602279 10 C s 126 -6.836842 5 C s 321 -5.274551 12 H s 341 4.494434 14 H s 122 3.924881 5 C s 142 -3.829123 5 C dxz 184 -3.793023 7 C s 145 3.748551 5 C dzz 289 3.160327 10 C dyz 267 -3.084574 10 C s Vector 281 Occ=0.000000D+00 E= 4.168434D+00 MO Center= -5.5D-01, 9.3D-01, 1.2D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.993049 10 C s 155 -8.067556 6 C s 126 7.063305 5 C s 97 -6.541891 4 C s 242 -6.234680 9 C s 151 4.680201 6 C s 122 -4.442379 5 C s 267 -4.080463 10 C s 143 -4.043429 5 C dyy 93 3.247176 4 C s Vector 282 Occ=0.000000D+00 E= 4.207431D+00 MO Center= -2.6D-01, 6.4D-01, 6.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.631126 4 C s 159 -3.735208 6 C s 97 -2.707445 4 C s 271 2.260303 10 C s 155 2.143964 6 C s 246 -2.093068 9 C s 39 2.073867 2 N s 188 2.051231 7 C s 278 1.910501 10 C pz 341 1.827607 14 H s Vector 283 Occ=0.000000D+00 E= 4.239702D+00 MO Center= -9.9D-02, 3.1D-01, 2.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.972308 5 C s 97 -3.019358 4 C s 155 -2.692240 6 C s 188 2.594960 7 C s 213 2.438231 8 O s 271 2.420185 10 C s 157 2.198954 6 C py 242 -2.037459 9 C s 202 -2.000143 7 C dyz 186 -1.982737 7 C py Vector 284 Occ=0.000000D+00 E= 4.292117D+00 MO Center= 1.3D-01, 9.0D-01, 1.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.794011 4 C s 128 4.016407 5 C py 159 3.685279 6 C s 158 3.087257 6 C pz 155 -3.014589 6 C s 246 -2.368498 9 C s 39 -2.326068 2 N s 157 2.317141 6 C py 187 2.309370 7 C pz 180 -2.168393 7 C s Vector 285 Occ=0.000000D+00 E= 4.306738D+00 MO Center= 4.1D-02, 6.9D-01, 2.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -6.459300 7 C s 155 6.249226 6 C s 246 -5.143543 9 C s 242 5.014930 9 C s 101 4.660381 4 C s 186 3.129439 7 C py 271 -2.743114 10 C s 151 -2.700190 6 C s 115 -2.569733 4 C dyz 238 -2.538799 9 C s Vector 286 Occ=0.000000D+00 E= 4.324689D+00 MO Center= 9.6D-02, 7.1D-01, 1.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.023042 7 C s 126 4.674966 5 C s 267 -4.317613 10 C s 97 -4.195414 4 C s 128 -4.026041 5 C py 155 -3.755511 6 C s 242 -3.733934 9 C s 246 -3.450449 9 C s 101 3.397485 4 C s 288 -3.332786 10 C dyy Vector 287 Occ=0.000000D+00 E= 4.397031D+00 MO Center= 1.4D-02, 5.3D-01, 1.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.510186 6 C s 271 -5.443061 10 C s 331 5.197158 13 H s 321 -4.792523 12 H s 246 -4.011160 9 C s 170 -3.794788 6 C dxy 142 -3.766716 5 C dxz 242 3.482457 9 C s 172 -3.359810 6 C dyy 248 -3.294209 9 C py Vector 288 Occ=0.000000D+00 E= 4.424548D+00 MO Center= -2.5D-01, 1.4D-01, 4.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 6.921157 9 C py 242 -5.212647 9 C s 274 5.193872 10 C pz 188 -4.941151 7 C s 97 4.455967 4 C s 126 -3.810490 5 C s 100 3.732263 4 C pz 128 -3.659065 5 C py 155 3.427302 6 C s 187 -3.328921 7 C pz Vector 289 Occ=0.000000D+00 E= 4.497028D+00 MO Center= -3.4D-03, 4.5D-01, 1.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 259 6.533019 9 C dyy 184 5.516150 7 C s 122 -5.307446 5 C s 143 -5.301756 5 C dyy 289 -5.262779 10 C dyz 115 -5.231718 4 C dyz 151 4.823065 6 C s 238 4.704072 9 C s 242 -4.627138 9 C s 202 4.573564 7 C dyz Vector 290 Occ=0.000000D+00 E= 4.539266D+00 MO Center= 3.8D-01, -1.2D+00, -1.0D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.150882 7 C s 128 4.829304 5 C py 159 4.771524 6 C s 274 -4.255362 10 C pz 246 -4.219810 9 C s 244 -4.012519 9 C py 100 -3.522547 4 C pz 99 3.474565 4 C py 98 3.217377 4 C px 158 2.972698 6 C pz Vector 291 Occ=0.000000D+00 E= 4.684452D+00 MO Center= 3.7D-01, 7.0D-01, -2.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.785669 4 C s 188 4.714512 7 C s 246 -4.073687 9 C s 341 3.084943 14 H s 155 3.042987 6 C s 321 -2.466013 12 H s 271 -2.349775 10 C s 126 2.275304 5 C s 286 -2.091462 10 C dxy 142 -2.053724 5 C dxz Vector 292 Occ=0.000000D+00 E= 4.763689D+00 MO Center= 9.7D-02, 1.4D-02, -1.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.391425 4 C s 321 -4.359846 12 H s 142 -4.153996 5 C dxz 159 -4.110868 6 C s 271 3.578369 10 C s 331 3.497710 13 H s 341 -3.514305 14 H s 145 2.965227 5 C dzz 97 2.893851 4 C s 93 -2.841026 4 C s Vector 293 Occ=0.000000D+00 E= 4.850431D+00 MO Center= 4.8D-01, -1.7D+00, -1.4D+00, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.890155 2 N dxx 51 0.889891 2 N dyz 53 -0.842517 2 N dxx 57 -0.835242 2 N dyz 48 0.746463 2 N dxy 54 -0.694097 2 N dxy 52 -0.645509 2 N dzz 58 0.614056 2 N dzz 111 0.534007 4 C dxx 115 0.460312 4 C dyz Vector 294 Occ=0.000000D+00 E= 4.853651D+00 MO Center= 4.1D-01, -1.4D+00, -1.1D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.149211 2 N s 267 2.760901 10 C s 114 -2.683453 4 C dyy 122 2.692291 5 C s 143 2.583770 5 C dyy 93 -2.547973 4 C s 101 2.534048 4 C s 113 2.424485 4 C dxz 126 -2.186942 5 C s 116 -2.148861 4 C dzz Vector 295 Occ=0.000000D+00 E= 4.870998D+00 MO Center= 4.9D-01, -1.8D+00, -1.4D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.370307 2 N dxy 54 -1.200710 2 N dxy 49 0.761475 2 N dxz 112 -0.692937 4 C dxy 55 -0.671126 2 N dxz 52 0.653563 2 N dzz 51 0.606561 2 N dyz 58 -0.580120 2 N dzz 57 -0.528027 2 N dyz 115 -0.353691 4 C dyz Vector 296 Occ=0.000000D+00 E= 4.918913D+00 MO Center= 3.5D-01, 1.1D+00, -1.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.615687 4 C s 246 -2.921047 9 C s 184 2.826054 7 C s 321 2.172563 12 H s 188 1.960564 7 C s 242 1.945895 9 C s 161 1.701157 6 C py 103 1.670278 4 C py 180 -1.616556 7 C s 173 -1.467466 6 C dyz Vector 297 Occ=0.000000D+00 E= 5.056543D+00 MO Center= -1.2D-01, -5.1D-01, -9.3D-03, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 -5.330011 9 C s 159 5.155526 6 C s 248 -2.716939 9 C py 271 -2.204890 10 C s 155 1.959768 6 C s 191 1.880351 7 C pz 162 1.782709 6 C pz 275 -1.788446 10 C s 189 -1.628533 7 C px 122 1.597607 5 C s Vector 298 Occ=0.000000D+00 E= 5.118899D+00 MO Center= 5.3D-01, -2.3D+00, -1.7D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.912143 3 O px 7 0.855726 1 O px 61 0.750015 3 O px 3 -0.704222 1 O px 67 -0.606507 3 O pz 9 0.569166 1 O pz 69 0.533613 3 O px 63 0.498743 3 O pz 11 -0.493424 1 O px 5 -0.468287 1 O pz Vector 299 Occ=0.000000D+00 E= 5.120372D+00 MO Center= 6.5D-01, 9.3D-01, -6.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.343000 10 C s 242 -3.257892 9 C s 126 2.609689 5 C s 155 -2.532760 6 C s 172 -2.444109 6 C dyy 142 -2.409624 5 C dxz 99 -2.296841 4 C py 202 2.270439 7 C dyz 273 2.222980 10 C py 145 2.132087 5 C dzz Vector 300 Occ=0.000000D+00 E= 5.136239D+00 MO Center= 6.2D-01, -2.2D+00, -1.8D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.925321 1 O px 65 0.868290 3 O px 44 -0.812853 2 N px 3 -0.752212 1 O px 61 -0.705348 3 O px 11 -0.668107 1 O px 69 -0.635320 3 O px 9 0.615886 1 O pz 67 0.576645 3 O pz 102 0.563947 4 C px Vector 301 Occ=0.000000D+00 E= 5.149504D+00 MO Center= 4.9D-01, -2.1D+00, -1.5D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.991658 7 C s 72 -3.545934 3 O s 14 3.172300 1 O s 132 -3.107537 5 C py 159 2.607739 6 C s 46 2.253159 2 N pz 246 -2.203871 9 C s 275 -2.189196 10 C s 130 -2.097342 5 C s 45 -2.031131 2 N py Vector 302 Occ=0.000000D+00 E= 5.149816D+00 MO Center= -1.2D+00, 9.7D-01, 2.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 1.125287 11 O px 293 -0.913088 11 O px 301 -0.809043 11 O px 299 0.748087 11 O pz 295 -0.606978 11 O pz 210 0.594689 8 O px 303 -0.538019 11 O pz 206 -0.490671 8 O px 247 -0.479051 9 C px 305 0.429773 11 O px Vector 303 Occ=0.000000D+00 E= 5.185425D+00 MO Center= 5.8D-01, -1.7D+00, -1.5D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.734067 4 C s 43 4.446146 2 N s 115 3.697031 4 C dyz 39 -3.524677 2 N s 246 -3.312305 9 C s 321 2.865261 12 H s 14 -2.739103 1 O s 142 2.617216 5 C dxz 132 2.355925 5 C py 57 -2.279410 2 N dyz Vector 304 Occ=0.000000D+00 E= 5.228054D+00 MO Center= 5.6D-02, 5.6D-01, 1.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 -4.474938 9 C s 159 4.292152 6 C s 124 2.553798 5 C py 144 2.534128 5 C dyz 240 -2.159960 9 C py 270 -2.157868 10 C pz 188 1.927866 7 C s 248 -1.885798 9 C py 191 1.828966 7 C pz 96 -1.789738 4 C pz Vector 305 Occ=0.000000D+00 E= 5.232346D+00 MO Center= -6.3D-01, 2.2D+00, 1.8D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 1.186489 7 C px 210 -1.151100 8 O px 247 -1.056326 9 C px 206 0.921274 8 O px 214 0.789693 8 O px 191 0.782208 7 C pz 212 -0.764143 8 O pz 249 -0.702260 9 C pz 297 0.623910 11 O px 160 -0.613932 6 C px Vector 306 Occ=0.000000D+00 E= 5.368371D+00 MO Center= 4.5D-01, -1.4D+00, -1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.355033 2 N s 126 -4.642544 5 C s 271 -4.113716 10 C s 99 3.517387 4 C py 115 3.355307 4 C dyz 93 -2.947093 4 C s 35 -2.572879 2 N s 155 2.275288 6 C s 100 2.158490 4 C pz 273 -2.150857 10 C py Vector 307 Occ=0.000000D+00 E= 5.545992D+00 MO Center= -4.2D-01, 2.0D+00, 1.4D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 -6.042586 9 C s 159 5.760765 6 C s 244 3.557845 9 C py 191 3.369751 7 C pz 189 -2.953448 7 C px 162 2.881549 6 C pz 130 2.861325 5 C s 190 -2.831814 7 C py 158 -2.530397 6 C pz 186 2.437323 7 C py Vector 308 Occ=0.000000D+00 E= 5.587512D+00 MO Center= 5.6D-01, -1.8D+00, -1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 -3.376773 4 C dyz 57 3.077570 2 N dyz 101 2.279470 4 C s 41 2.259747 2 N py 99 2.132774 4 C py 54 -1.930651 2 N dxy 112 1.897309 4 C dxy 97 1.664878 4 C s 113 -1.635078 4 C dxz 42 1.587574 2 N pz Vector 309 Occ=0.000000D+00 E= 5.639445D+00 MO Center= 4.3D-01, -1.6D+00, -1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 2.857256 4 C dyy 126 2.824521 5 C s 112 2.589708 4 C dxy 271 -2.514296 10 C s 113 2.377733 4 C dxz 122 -2.293377 5 C s 56 2.227168 2 N dyy 289 -2.170715 10 C dyz 55 2.121384 2 N dxz 116 -2.053584 4 C dzz Vector 310 Occ=0.000000D+00 E= 5.960171D+00 MO Center= -1.2D+00, 7.9D-01, 2.1D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.199349 10 C s 244 2.446779 9 C py 246 -2.293608 9 C s 159 2.204192 6 C s 187 -2.115735 7 C pz 273 1.910523 10 C py 245 1.879653 9 C pz 158 -1.694674 6 C pz 200 -1.603758 7 C dxz 185 1.585208 7 C px Vector 311 Occ=0.000000D+00 E= 6.197735D+00 MO Center= -1.2D+00, 8.2D-01, 2.1D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.639867 7 C s 159 -2.525298 6 C s 101 2.416766 4 C s 184 2.285988 7 C s 259 2.285660 9 C dyy 39 1.832030 2 N s 180 -1.835220 7 C s 244 -1.785564 9 C py 289 -1.738485 10 C dyz 151 1.678770 6 C s Vector 312 Occ=0.000000D+00 E= 6.391754D+00 MO Center= 3.6D-01, -1.5D+00, -1.1D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.299096 7 C s 101 4.050404 4 C s 246 -3.036610 9 C s 130 -1.932391 5 C s 39 1.828556 2 N s 115 -1.778187 4 C dyz 113 -1.634677 4 C dxz 43 -1.464972 2 N s 57 1.463599 2 N dyz 187 1.418885 7 C pz Vector 313 Occ=0.000000D+00 E= 6.459995D+00 MO Center= -3.3D-01, 1.6D+00, 1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -4.607032 10 C s 202 -4.544041 7 C dyz 155 4.452299 6 C s 242 4.122392 9 C s 184 -3.787833 7 C s 126 -3.193956 5 C s 245 -2.737387 9 C pz 97 2.513961 4 C s 188 2.404604 7 C s 101 2.350519 4 C s Vector 314 Occ=0.000000D+00 E= 6.490083D+00 MO Center= 5.4D-01, -2.1D+00, -1.6D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.541153 2 N pz 36 -1.359958 2 N px 72 -1.344910 3 O s 37 -1.330582 2 N py 66 -1.311332 3 O py 26 -1.248685 1 O dxz 9 1.223537 1 O pz 14 1.190506 1 O s 100 -1.178148 4 C pz 99 1.132451 4 C py Vector 315 Occ=0.000000D+00 E= 6.741433D+00 MO Center= 5.4D-01, -2.3D+00, -1.7D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.980619 1 O dxy 22 0.704940 1 O dyz 81 -0.641210 3 O dzz 78 -0.594595 3 O dxz 76 0.556243 3 O dxx 77 -0.477437 3 O dxy 25 -0.471031 1 O dxy 28 -0.332320 1 O dyz 87 0.304567 3 O dzz 84 0.285348 3 O dxz Vector 316 Occ=0.000000D+00 E= 6.752125D+00 MO Center= 6.2D-01, -2.2D+00, -1.8D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.096953 1 O dxy 77 0.763044 3 O dxy 22 0.652548 1 O dyz 25 -0.547973 1 O dxy 78 0.548295 3 O dxz 81 0.518630 3 O dzz 20 0.376199 1 O dxz 83 -0.359039 3 O dxy 76 -0.348484 3 O dxx 28 -0.335308 1 O dyz Vector 317 Occ=0.000000D+00 E= 6.835098D+00 MO Center= -4.7D-01, 2.5D+00, 1.7D+00, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.844174 8 O dxx 225 0.831774 8 O dyz 222 0.686411 8 O dxy 226 -0.617604 8 O dzz 227 -0.437840 8 O dxx 231 -0.433112 8 O dyz 309 0.395328 11 O dxy 223 -0.367582 8 O dxz 228 -0.359057 8 O dxy 232 0.319437 8 O dzz Vector 318 Occ=0.000000D+00 E= 6.843362D+00 MO Center= 6.0D-01, -2.2D+00, -1.7D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.414170 2 N s 97 -2.244797 4 C s 242 -2.213635 9 C s 155 -2.042527 6 C s 188 -1.682297 7 C s 271 1.482490 10 C s 184 1.399026 7 C s 245 1.169166 9 C pz 126 1.092251 5 C s 115 -1.050355 4 C dyz Vector 319 Occ=0.000000D+00 E= 6.871819D+00 MO Center= 5.4D-01, -2.3D+00, -1.7D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.657858 10 C s 126 -1.985061 5 C s 242 -1.698175 9 C s 100 -1.365415 4 C pz 42 1.273767 2 N pz 10 1.211389 1 O s 68 -1.199118 3 O s 188 -1.135359 7 C s 273 1.129487 10 C py 245 1.117586 9 C pz Vector 320 Occ=0.000000D+00 E= 6.898789D+00 MO Center= -1.3D+00, 6.4D-01, 2.2D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 1.419303 11 O dxy 315 -0.860190 11 O dxy 312 0.798104 11 O dyz 310 0.551987 11 O dxz 318 -0.481767 11 O dyz 313 0.375457 11 O dzz 311 -0.356259 11 O dyy 316 -0.337332 11 O dxz 221 -0.280161 8 O dxx 226 0.278952 8 O dzz Vector 321 Occ=0.000000D+00 E= 6.917540D+00 MO Center= 5.1D-01, -2.2D+00, -1.6D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 0.984273 3 O dxy 80 0.753313 3 O dyz 83 -0.684870 3 O dxy 23 -0.630124 1 O dzz 18 0.589256 1 O dxx 20 -0.555910 1 O dxz 86 -0.528025 3 O dyz 29 0.441681 1 O dzz 24 -0.415810 1 O dxx 26 0.387978 1 O dxz Vector 322 Occ=0.000000D+00 E= 6.938183D+00 MO Center= -1.3D+00, 7.9D-01, 2.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 0.866726 11 O dxx 313 -0.735996 11 O dzz 312 0.623772 11 O dyz 222 -0.567293 8 O dxy 314 -0.550884 11 O dxx 310 -0.530873 11 O dxz 319 0.470364 11 O dzz 318 -0.390611 11 O dyz 316 0.341254 11 O dxz 228 0.338235 8 O dxy Vector 323 Occ=0.000000D+00 E= 6.952523D+00 MO Center= 6.0D-01, -2.2D+00, -1.7D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 -0.734401 3 O dxy 80 -0.704229 3 O dyz 18 0.678961 1 O dxx 23 -0.613190 1 O dzz 76 -0.547772 3 O dxx 83 0.495861 3 O dxy 86 0.476231 3 O dyz 20 -0.470778 1 O dxz 24 -0.459820 1 O dxx 40 -0.437355 2 N px Vector 324 Occ=0.000000D+00 E= 6.984766D+00 MO Center= -4.7D-01, 2.5D+00, 1.7D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 202 2.297177 7 C dyz 173 1.629146 6 C dyz 223 1.561736 8 O dxz 155 1.474695 6 C s 199 -1.468425 7 C dxy 259 1.393652 9 C dyy 170 -1.292838 6 C dxy 126 -1.257748 5 C s 159 -1.262340 6 C s 143 -0.971823 5 C dyy Vector 325 Occ=0.000000D+00 E= 7.058443D+00 MO Center= 5.7D-01, -2.2D+00, -1.7D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.075763 1 O dyz 80 -0.834896 3 O dyz 19 -0.824045 1 O dxy 242 -0.807893 9 C s 42 -0.803315 2 N pz 78 -0.788897 3 O dxz 28 -0.768310 1 O dyz 40 0.692058 2 N px 10 -0.626906 1 O s 41 0.627268 2 N py Vector 326 Occ=0.000000D+00 E= 7.069618D+00 MO Center= -5.9D-01, 2.3D+00, 1.8D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 1.264017 8 O dxy 228 -0.916136 8 O dxy 223 0.680487 8 O dxz 199 -0.641351 7 C dxy 225 0.578341 8 O dyz 226 0.571946 8 O dzz 229 -0.494381 8 O dxz 231 -0.418354 8 O dyz 232 -0.416117 8 O dzz 313 -0.386906 11 O dzz Vector 327 Occ=0.000000D+00 E= 7.182996D+00 MO Center= 5.5D-01, -2.2D+00, -1.7D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.360420 2 N s 99 2.990933 4 C py 41 2.355018 2 N py 43 2.317574 2 N s 126 -2.327541 5 C s 271 -2.309796 10 C s 100 1.802981 4 C pz 242 1.655180 9 C s 42 1.602156 2 N pz 273 -1.484049 10 C py Vector 328 Occ=0.000000D+00 E= 7.295318D+00 MO Center= -1.0D+00, 1.3D+00, 2.0D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 5.821502 11 O s 271 -2.140445 10 C s 246 2.030890 9 C s 245 -2.001180 9 C pz 39 -1.715235 2 N s 188 -1.551850 7 C s 186 -1.540222 7 C py 351 -1.528712 15 H s 213 1.437409 8 O s 244 -1.422425 9 C py Vector 329 Occ=0.000000D+00 E= 7.313482D+00 MO Center= -1.2D+00, 9.8D-01, 2.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 260 2.130876 9 C dyz 155 -1.881097 6 C s 159 1.719050 6 C s 213 1.546642 8 O s 246 -1.476868 9 C s 271 1.477272 10 C s 312 -1.324784 11 O dyz 257 -1.303605 9 C dxy 187 -1.258280 7 C pz 244 1.252894 9 C py Vector 330 Occ=0.000000D+00 E= 7.347366D+00 MO Center= -5.9D-01, 1.7D+00, 1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.624100 7 C s 300 -3.505582 11 O s 130 -2.550594 5 C s 159 -1.612923 6 C s 191 -1.550040 7 C pz 162 -1.539057 6 C pz 351 1.367013 15 H s 10 -1.335825 1 O s 238 1.305616 9 C s 189 1.214899 7 C px Vector 331 Occ=0.000000D+00 E= 7.373253D+00 MO Center= 4.5D-01, -1.9D+00, -1.4D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.827773 4 C s 246 -3.278537 9 C s 10 3.001475 1 O s 68 2.805731 3 O s 43 2.350521 2 N s 300 -2.145704 11 O s 35 -1.733227 2 N s 159 -1.740313 6 C s 132 1.445420 5 C py 41 1.347617 2 N py Vector 332 Occ=0.000000D+00 E= 7.404650D+00 MO Center= -2.5D-01, -1.5D-01, 3.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.699360 10 C s 213 4.957136 8 O s 242 -4.019348 9 C s 155 -3.846985 6 C s 68 -3.604661 3 O s 300 -2.930311 11 O s 10 2.582315 1 O s 184 2.496569 7 C s 187 -2.279962 7 C pz 186 -2.222144 7 C py Vector 333 Occ=0.000000D+00 E= 7.430383D+00 MO Center= -2.1D-02, -2.7D-01, -7.0D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.054880 5 C s 155 -5.063702 6 C s 213 4.986611 8 O s 10 -3.959165 1 O s 68 3.534267 3 O s 242 -3.389708 9 C s 187 -3.154422 7 C pz 184 3.064316 7 C s 42 -2.761326 2 N pz 99 -2.655178 4 C py Vector 334 Occ=0.000000D+00 E= 7.514217D+00 MO Center= -1.3D+00, 8.3D-01, 2.3D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.345901 7 C s 213 4.089406 8 O s 242 -3.674928 9 C s 300 -3.361074 11 O s 186 -3.287997 7 C py 271 3.184276 10 C s 155 -3.117085 6 C s 245 3.046534 9 C pz 303 2.314800 11 O pz 243 -2.240225 9 C px Vector 335 Occ=0.000000D+00 E= 8.619420D+00 MO Center= 2.1D-01, 4.1D-01, -1.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.853818 4 C s 97 4.455508 4 C s 122 4.041452 5 C s 43 -3.835329 2 N s 267 3.581153 10 C s 151 2.966661 6 C s 242 2.897693 9 C s 246 -2.835301 9 C s 155 2.815539 6 C s 159 -2.819363 6 C s Vector 336 Occ=0.000000D+00 E= 8.693648D+00 MO Center= -6.3D-02, 4.3D-01, 2.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 4.415877 10 C s 242 4.281320 9 C s 151 -3.690682 6 C s 238 3.073401 9 C s 122 -2.718762 5 C s 126 -2.721702 5 C s 188 -2.080104 7 C s 279 -1.817759 10 C dxx 284 -1.800841 10 C dzz 282 -1.791484 10 C dyy Vector 337 Occ=0.000000D+00 E= 8.761157D+00 MO Center= 3.8D-02, 7.8D-01, 2.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 -4.152402 7 C s 97 3.904304 4 C s 184 -3.576910 7 C s 93 3.504993 4 C s 238 -2.587838 9 C s 242 -2.459121 9 C s 151 -2.393132 6 C s 122 2.226785 5 C s 43 -2.037821 2 N s 195 1.971600 7 C dyy Vector 338 Occ=0.000000D+00 E= 8.912254D+00 MO Center= 8.5D-02, 7.1D-01, 1.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.535195 7 C s 97 5.955193 4 C s 180 3.593930 7 C s 93 3.403995 4 C s 155 -3.335415 6 C s 242 -2.859296 9 C s 188 -2.809095 7 C s 126 -2.403115 5 C s 201 -2.211987 7 C dyy 43 -2.173665 2 N s Vector 339 Occ=0.000000D+00 E= 8.942091D+00 MO Center= 1.6D-02, 5.1D-01, 1.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.691380 9 C s 271 -5.411926 10 C s 159 5.158513 6 C s 155 -4.914551 6 C s 126 4.838463 5 C s 246 -3.084671 9 C s 238 2.862101 9 C s 267 -2.873374 10 C s 122 2.711848 5 C s 151 -2.679140 6 C s Vector 340 Occ=0.000000D+00 E= 9.055880D+00 MO Center= 5.4D-02, 4.8D-01, 1.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -7.425459 10 C s 242 7.195074 9 C s 97 7.012203 4 C s 126 -6.763916 5 C s 155 6.725794 6 C s 184 -6.723397 7 C s 267 -2.504628 10 C s 122 -2.361052 5 C s 151 2.311665 6 C s 93 2.005040 4 C s Vector 341 Occ=0.000000D+00 E= 1.272735D+01 MO Center= 4.9D-01, -1.8D+00, -1.4D+00, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.902450 2 N s 101 7.850586 4 C s 35 6.728573 2 N s 188 4.563527 7 C s 246 -4.543903 9 C s 47 -3.256570 2 N dxx 50 -3.248859 2 N dyy 52 -3.248971 2 N dzz 53 -2.775391 2 N dxx 58 -2.768783 2 N dzz Vector 342 Occ=0.000000D+00 E= 1.771364D+01 MO Center= -1.1D+00, 4.3D-01, 1.8D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 6.623932 11 O s 300 5.851427 11 O s 159 -4.341490 6 C s 101 3.382152 4 C s 308 -2.884683 11 O dxx 313 -2.883682 11 O dzz 209 2.865822 8 O s 311 -2.869744 11 O dyy 43 -2.635838 2 N s 304 -2.621643 11 O s Vector 343 Occ=0.000000D+00 E= 1.778252D+01 MO Center= 3.9D-01, -1.6D+00, -1.2D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.886309 2 N s 101 -8.576614 4 C s 6 4.954469 1 O s 10 4.954917 1 O s 64 4.814577 3 O s 68 4.835822 3 O s 132 -4.733547 5 C py 14 -4.635931 1 O s 188 4.593433 7 C s 72 -4.559164 3 O s Vector 344 Occ=0.000000D+00 E= 1.782265D+01 MO Center= -5.7D-01, 2.1D+00, 1.6D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 7.808719 8 O s 209 6.396519 8 O s 246 -6.306228 9 C s 242 -4.777870 9 C s 101 4.593307 4 C s 300 -4.402877 11 O s 155 -4.285674 6 C s 271 4.291070 10 C s 184 4.207057 7 C s 188 3.905201 7 C s Vector 345 Occ=0.000000D+00 E= 1.795293D+01 MO Center= 5.8D-01, -2.3D+00, -1.7D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.724171 1 O s 72 -7.591176 3 O s 10 -6.201035 1 O s 68 6.149843 3 O s 6 -5.241703 1 O s 64 5.206665 3 O s 46 4.001476 2 N pz 246 3.679888 9 C s 44 -3.461532 2 N px 45 -3.179172 2 N py Vector 346 Occ=0.000000D+00 E= 3.486178D+01 MO Center= 1.8D-01, 8.9D-01, 6.4D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.793577 4 C s 155 4.374258 6 C s 242 4.162237 9 C s 188 3.985851 7 C s 159 -3.817663 6 C s 97 3.779875 4 C s 246 -3.713422 9 C s 151 3.563679 6 C s 43 -3.307768 2 N s 122 3.148982 5 C s Vector 347 Occ=0.000000D+00 E= 3.568467D+01 MO Center= 4.0D-02, 8.2D-01, 2.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.764661 6 C s 271 5.394122 10 C s 159 -5.247845 6 C s 184 -4.802795 7 C s 242 -4.091284 9 C s 126 -3.848988 5 C s 246 2.927019 9 C s 248 2.569274 9 C py 147 -2.471596 6 C s 172 -2.432368 6 C dyy Vector 348 Occ=0.000000D+00 E= 3.578126D+01 MO Center= 2.0D-01, 1.2D+00, 1.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.742196 7 C s 242 -5.266360 9 C s 126 -4.289393 5 C s 122 -3.748231 5 C s 180 3.657492 7 C s 188 -3.363534 7 C s 176 -3.290945 7 C s 118 2.821181 5 C s 201 -2.660679 7 C dyy 246 2.573438 9 C s Vector 349 Occ=0.000000D+00 E= 3.585340D+01 MO Center= -1.2D-01, 3.6D-01, 3.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 6.163361 9 C s 267 4.436235 10 C s 238 3.322490 9 C s 151 -3.142838 6 C s 97 3.080678 4 C s 126 -3.015297 5 C s 122 -2.876211 5 C s 234 -2.641782 9 C s 263 -2.405151 10 C s 184 -2.085381 7 C s Vector 350 Occ=0.000000D+00 E= 3.606709D+01 MO Center= 1.4D-01, -3.2D-01, -3.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.048079 4 C s 93 5.097699 4 C s 89 -4.172834 4 C s 43 -4.145454 2 N s 114 -3.259300 4 C dyy 116 -2.989485 4 C dzz 111 -2.858596 4 C dxx 105 -2.605551 4 C dxx 110 -2.551655 4 C dzz 108 -2.512987 4 C dyy Vector 351 Occ=0.000000D+00 E= 3.652123D+01 MO Center= -1.1D-01, 3.7D-01, 3.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 -4.638495 10 C s 242 4.320744 9 C s 271 -4.221865 10 C s 184 -3.660051 7 C s 151 3.559308 6 C s 101 -3.260634 4 C s 159 3.247062 6 C s 122 -3.172886 5 C s 238 3.055147 9 C s 263 2.812516 10 C s Vector 352 Occ=0.000000D+00 E= 5.090069D+01 MO Center= 4.9D-01, -1.8D+00, -1.4D+00, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.854318 2 N s 101 8.596100 4 C s 188 5.880889 7 C s 35 5.366202 2 N s 246 -5.143468 9 C s 31 -4.505622 2 N s 53 -2.826610 2 N dxx 56 -2.804844 2 N dyy 58 -2.809669 2 N dzz 159 -2.801333 6 C s Vector 353 Occ=0.000000D+00 E= 6.714079D+01 MO Center= -9.4D-01, 1.2D+00, 1.9D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.659329 8 O s 300 4.544079 11 O s 296 3.891887 11 O s 101 3.509277 4 C s 159 -3.223820 6 C s 209 3.222279 8 O s 292 -3.200379 11 O s 205 -2.717667 8 O s 304 -2.494029 11 O s 43 -2.170737 2 N s Vector 354 Occ=0.000000D+00 E= 6.748112D+01 MO Center= 1.7D-01, -5.8D-01, -4.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.157438 2 N s 101 -7.740228 4 C s 159 6.401602 6 C s 188 6.336144 7 C s 213 5.188881 8 O s 132 -4.932832 5 C py 68 4.342032 3 O s 72 -4.269804 3 O s 10 4.175222 1 O s 14 -4.097696 1 O s Vector 355 Occ=0.000000D+00 E= 6.763073D+01 MO Center= -5.2D-01, 3.5D-01, 9.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.320322 4 C s 246 -8.120473 9 C s 43 -6.401667 2 N s 300 -5.545861 11 O s 213 5.205452 8 O s 242 -4.859191 9 C s 271 4.203349 10 C s 155 -3.700002 6 C s 184 3.683970 7 C s 14 3.362544 1 O s Vector 356 Occ=0.000000D+00 E= 6.810645D+01 MO Center= 5.7D-01, -2.3D+00, -1.7D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.536628 1 O s 72 -8.431852 3 O s 10 -6.297785 1 O s 68 6.287522 3 O s 46 4.491309 2 N pz 246 4.355265 9 C s 44 -3.886022 2 N px 6 -3.582604 1 O s 45 -3.571336 2 N py 64 3.585687 3 O s Final MO vectors ---------------- global array: alpha evecs[1:359,1:359], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 -0.00614 0.55395 -0.00002 0.00000 -0.00008 -0.00000 2 -0.00511 0.46431 -0.00002 -0.00000 -0.00004 0.00001 3 -0.00002 -0.00102 0.00000 -0.00000 -0.00008 -0.00001 4 -0.00001 -0.00010 0.00000 0.00000 -0.00001 -0.00000 5 0.00002 0.00150 -0.00000 0.00000 0.00011 0.00002 6 0.00015 0.01660 0.00002 -0.00005 0.00063 -0.00017 7 0.00009 0.00062 -0.00001 0.00000 -0.00006 0.00008 8 0.00003 0.00004 -0.00000 -0.00002 0.00002 0.00001 9 -0.00013 -0.00092 0.00001 -0.00001 0.00010 -0.00011 10 -0.00278 0.03057 0.00004 0.00022 -0.00182 0.00008 11 0.00026 -0.00069 -0.00001 -0.00004 0.00054 0.00005 12 -0.00026 -0.00002 0.00013 0.00006 -0.00003 -0.00019 13 -0.00049 0.00103 0.00007 0.00007 -0.00082 -0.00015 14 0.00948 -0.03886 0.00008 0.00045 -0.00497 -0.00109 15 -0.00091 0.00390 0.00008 -0.00009 0.00102 0.00012 16 0.00081 -0.00034 0.00006 0.00007 0.00083 0.00084 17 0.00167 -0.00600 -0.00010 0.00016 -0.00121 0.00013 18 0.00009 -0.00585 -0.00001 0.00000 0.00004 0.00001 19 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00000 20 -0.00004 -0.00032 -0.00000 0.00000 0.00008 0.00000 21 0.00009 -0.00599 -0.00000 -0.00000 0.00005 0.00000 22 -0.00000 -0.00004 -0.00001 -0.00000 0.00002 0.00000 23 0.00011 -0.00573 -0.00001 -0.00000 0.00002 0.00001 24 0.00033 -0.00991 -0.00001 -0.00004 0.00001 -0.00008 25 -0.00008 -0.00002 -0.00004 0.00000 -0.00002 0.00004 26 0.00031 0.00050 -0.00001 -0.00001 0.00076 0.00007 27 0.00033 -0.00966 -0.00002 -0.00002 0.00030 -0.00004 28 0.00005 0.00009 0.00005 0.00001 0.00005 -0.00006 29 0.00022 -0.01010 0.00001 -0.00003 -0.00030 -0.00012 30 0.00000 0.00000 0.00000 -0.00000 0.56049 -0.00000 31 0.00004 0.00004 -0.00001 0.00001 0.45889 0.00001 32 -0.00005 0.00006 0.00000 -0.00000 0.00007 0.00000 33 -0.00011 -0.00000 -0.00001 0.00000 -0.00042 -0.00001 34 0.00003 -0.00010 -0.00001 0.00001 -0.00027 -0.00001 35 0.00094 0.00091 0.00045 0.00017 0.02073 0.00024 36 -0.00027 0.00036 -0.00002 0.00002 0.00000 -0.00002 37 -0.00053 0.00005 0.00005 -0.00001 -0.00001 0.00008 38 0.00021 -0.00052 0.00005 -0.00004 -0.00001 0.00006 39 -0.00163 -0.00151 -0.00247 -0.00209 0.03894 0.00079 40 0.00087 -0.00130 0.00036 0.00005 0.00004 -0.00012 41 0.00190 -0.00015 -0.00077 -0.00033 0.00040 0.00036 42 -0.00058 0.00190 -0.00084 -0.00020 0.00009 0.00031 43 0.02908 0.03068 0.00355 -0.00090 -0.00586 -0.00311 44 -0.01034 0.01157 -0.00076 -0.00011 0.00160 0.00172 45 -0.01346 0.00658 -0.00061 -0.00113 -0.00448 -0.00208 46 0.01045 -0.01491 0.00092 -0.00026 -0.00411 -0.00337 47 0.00007 0.00008 -0.00001 0.00001 -0.00834 0.00001 48 0.00007 0.00001 -0.00000 -0.00000 0.00025 -0.00002 49 -0.00003 -0.00009 -0.00002 0.00000 -0.00042 0.00004 50 0.00012 0.00006 0.00001 0.00000 -0.00819 -0.00000 51 -0.00005 -0.00002 0.00002 0.00000 -0.00013 0.00002 52 0.00006 0.00012 -0.00000 0.00000 -0.00822 -0.00000 53 0.00047 0.00053 0.00024 0.00011 -0.01200 0.00020 54 0.00045 0.00018 -0.00005 0.00004 -0.00007 0.00027 55 -0.00045 -0.00077 0.00015 -0.00001 0.00000 -0.00049 56 0.00096 0.00061 0.00012 0.00011 -0.01190 0.00022 57 -0.00016 -0.00000 -0.00005 -0.00005 0.00016 -0.00023 58 0.00058 0.00083 0.00017 0.00010 -0.01196 0.00032 59 0.55395 0.00613 -0.00004 -0.00000 -0.00008 -0.00000 60 0.46431 0.00517 -0.00005 -0.00000 -0.00004 0.00000 61 0.00075 0.00003 -0.00000 0.00000 0.00006 0.00001 62 0.00157 0.00006 -0.00000 0.00001 0.00012 0.00002 63 -0.00054 -0.00003 0.00000 0.00000 -0.00004 -0.00000 64 0.01663 0.00053 -0.00006 -0.00012 0.00063 -0.00011 65 -0.00045 -0.00009 0.00001 -0.00001 0.00003 -0.00005 66 -0.00096 -0.00014 0.00002 -0.00004 0.00011 -0.00011 67 0.00032 0.00008 -0.00001 -0.00001 -0.00001 0.00003 68 0.03040 -0.00221 0.00075 0.00048 -0.00178 -0.00016 69 0.00048 -0.00009 -0.00000 0.00004 -0.00032 0.00002 70 0.00107 -0.00062 0.00013 0.00019 -0.00079 -0.00024 71 -0.00032 -0.00010 0.00006 0.00002 0.00019 -0.00012 72 -0.03841 0.00843 -0.00260 -0.00039 -0.00349 0.00112 73 -0.00259 0.00020 -0.00017 -0.00015 -0.00097 -0.00018 74 -0.00645 0.00184 -0.00062 -0.00004 -0.00090 0.00058 75 0.00145 0.00040 0.00002 0.00021 0.00111 0.00049 76 -0.00590 -0.00004 -0.00002 0.00000 0.00005 0.00000 77 0.00025 0.00003 0.00000 -0.00000 -0.00006 -0.00000 78 -0.00006 -0.00002 -0.00001 0.00000 0.00004 0.00000 79 -0.00571 -0.00001 -0.00002 -0.00001 0.00001 0.00001 80 -0.00020 -0.00002 -0.00000 -0.00001 0.00004 0.00001 81 -0.00594 -0.00004 -0.00001 -0.00000 0.00005 0.00000 82 -0.00980 0.00014 -0.00008 -0.00008 0.00015 -0.00002 83 -0.00041 -0.00022 0.00001 0.00000 -0.00058 -0.00003 84 0.00008 0.00018 0.00004 -0.00002 0.00016 -0.00003 85 -0.01009 -0.00003 -0.00005 -0.00005 -0.00034 -0.00013 86 0.00034 0.00013 -0.00000 0.00003 0.00040 -0.00004 87 -0.00972 0.00012 -0.00010 -0.00007 0.00023 -0.00001 88 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00022 89 0.00005 0.00005 -0.00001 0.00001 -0.00001 -0.00007 90 -0.00001 0.00001 0.00002 -0.00000 0.00004 -0.00002 91 -0.00004 -0.00002 -0.00002 0.00001 -0.00020 0.00008 92 -0.00000 -0.00003 -0.00004 0.00001 -0.00013 0.00005 93 0.00035 0.00035 0.00118 0.00039 0.00303 -0.00569 94 0.00000 -0.00001 -0.00019 0.00001 0.00002 0.00017 95 0.00014 0.00012 0.00011 -0.00009 0.00010 -0.00075 96 0.00005 0.00006 0.00032 -0.00006 0.00001 -0.00054 97 -0.00272 -0.00231 0.00567 -0.00876 -0.00494 0.01232 98 0.00008 0.00027 -0.00139 0.00117 -0.00043 -0.00061 99 0.00005 0.00042 -0.00086 -0.00400 0.00100 0.00063 100 -0.00011 -0.00025 0.00177 -0.00327 0.00102 0.00115 101 -0.03578 -0.03270 -0.00496 0.00746 0.04094 0.01449 102 -0.00026 -0.00497 0.00136 -0.00168 -0.00307 -0.00170 103 0.00704 0.00373 0.00180 0.00179 0.00424 0.00395 104 0.00306 0.00890 -0.00136 0.00321 0.00622 0.00405 105 0.00005 0.00005 0.00000 0.00001 0.00002 0.00001 106 0.00000 0.00003 -0.00003 0.00002 -0.00007 -0.00003 107 -0.00006 -0.00003 0.00000 -0.00004 0.00013 0.00003 108 0.00006 0.00010 0.00000 0.00000 -0.00002 0.00005 109 0.00002 0.00001 0.00004 -0.00002 0.00003 0.00006 110 0.00008 0.00006 0.00002 0.00002 -0.00001 0.00001 111 0.00042 0.00047 0.00064 0.00015 0.00197 -0.00256 112 0.00034 0.00014 0.00032 -0.00041 0.00302 -0.00097 113 0.00050 0.00035 -0.00076 0.00065 -0.00275 0.00142 114 -0.00036 -0.00056 0.00067 0.00028 0.00066 -0.00342 115 -0.00120 -0.00107 -0.00024 0.00052 -0.00456 0.00036 116 -0.00006 0.00010 0.00087 0.00003 0.00188 -0.00296 117 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00004 118 -0.00002 -0.00001 0.00003 -0.00003 0.00004 0.00002 119 -0.00000 -0.00002 -0.00000 0.00001 -0.00004 -0.00005 120 0.00000 0.00005 -0.00000 -0.00002 -0.00013 0.00011 121 0.00001 0.00004 0.00000 -0.00003 0.00000 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0 0 1 -0.227751 -0.113876 -0.113876 -0.000000 2 2 0 0 -51.053150 -114.282827 -114.282827 177.512504 2 1 1 0 4.248120 47.613665 47.613665 -90.979209 2 1 0 1 4.705705 153.092964 153.092964 -301.480223 2 0 2 0 -72.997153 -442.326017 -442.326017 811.654881 2 0 1 1 -15.491704 -229.954176 -229.954176 444.416649 2 0 0 2 -61.907388 -341.892737 -341.892737 621.878085 Task times cpu: 543.5s wall: 547.2s 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-m06-2x-119748.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 40 is plotted max element 0.28857685545089806 Task times cpu: 2.0s wall: 2.0s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-m06-2x-119748.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 41 is plotted max element 0.34117952111732619 Task times cpu: 2.0s wall: 2.0s 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: 376 376 4.17e+04 2623 2.48e+04 0 0 7133 number of processes/call 1.22e+00 2.95e+00 1.08e+00 0.00e+00 0.00e+00 bytes total: 4.26e+08 7.89e+07 2.11e+08 0.00e+00 0.00e+00 5.71e+04 bytes remote: 2.42e+08 6.26e+07 8.87e+07 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 4060320 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 128552 39585464 maximum total K-bytes 129 39586 maximum total M-bytes 1 40 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 547.5s wall: 551.3s # MYMACHINENAME: Eric Bylaska - arrow9.emsl.pnl.gov :MYMACHINENAME