Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=57943 datafilename=mo_orbital_nwchemarrows-2020-11-26-1-33-110534.out-434905-2020-11-26-2:38:56 argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2020-11-26-1-33-110534.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS0 scratch_dir /home/bylaska/Projects/Work/RUNARROWS0 ######################### START NWCHEM INPUT DECK - NWJOB 110534 ######################## # # NWChemJobId: 5fb911c9c00b5ea1aadbe17a # # NWChem Input Generation (tnt_submit5) - The current time is Sat Nov 21 05:10:27 2020 # - adding tag homolumoresubmitjob:57943:homolumoresubmitjob osmiles:ClCC(=O)c1c[c]ccc1:osmiles to input deck. # # - pubchem_synonyms = ['2-CHLOROACETOPHENONE', 'Phenacyl chloride', '532-27-4', '2-Chloro-1-phenylethanone', 'CHLOROACETOPHENONE', 'omega-Chloroacetophenone', 'Tear Gas', 'alpha-Chloroacetophenone', 'Mace (lacrimator)', 'Ethanone, 2-chloro-1-phenyl-', ' # # - queue_number = 110534 # - mformula = C8Cl1H6O1 # - name = /srv/arrows/Projects/Work/homolumo-57943.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{-1} basisHZ{default} property{mo_coefficients} # - smiles = ClCC(=O)c1c[c]ccc1 # - csmiles = ClCC(=O)c1c[c]ccc1 # - InChI = InChI=1S/C8H6ClO/c9-6-8(10)7-4-2-1-3-5-7/h1-2,4-5H,6H2 # - InChIKey = DGBFRMBMQSQQQT-UHFFFAOYSA-N # - pubchem_cid = 10757 # - pubchem_smiles = C1=CC=C(C=C1)C(=O)CCl # - pubchem_iupac = 2-chloro-1-phenylethanone # - pubchem_synonym0 = 2-CHLOROACETOPHENONE # - theory = dft # - pspw4 = False # - paw = False # - xc = b3lyp # - basis = 6-311++G(2d,2p) # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = b3lyp # - basis_property = 6-311++G(2d,2p) # - basisHZ_property = default # - type = cb # - solvation_type = COSMO # - charge = -1 # - mult = 1 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - machine = Shirky # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # H # # # # | # | # | # | # | # __ H # _/ \_ # __/ _/ \_ __ # _/ _/ \__ __/ # _/ _/ \_ _/ # ./ _/ \__/ # | / | # | | | # | | | # | | | # | | | # | | | # | | | # | \_ | | # |_ \_ _ # __/ \_ \_ _/ \_ # __/ \__ \_ _/ \__ # __/ \_ \ __/ \__ # \_ _/ # H \__/ H # | # | # | # | # | # H | # | # \ | # \ _|_ # \ _/_ \_ # | __/ \_ \_ # \ _/ \__ \_ # \ _/ \__\ # H ___________/ O # | # | # | # | # | # | # # # Cl # # # # # title "swnc: cb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1" #machinejob:Shirky #vtag= homolumoresubmitjob:57943:homolumoresubmitjob osmiles:ClCC(=O)c1c[c]ccc1:osmiles echo start dft-b3lyp-110534 memory 1900 mb charge -1 geometry units angstroms print xyz noautosym noautoz Cl -2.389291 -1.801962 -0.183471 C -1.582818 -0.732973 1.072072 C -0.991681 0.538131 0.438755 O -1.734724 1.512010 0.377604 C 0.418152 0.537645 0.045841 C 1.110984 1.767443 -0.079994 C 2.451981 1.890892 -0.480704 C 3.082944 0.650569 -0.697530 C 2.474353 -0.596339 -0.479886 C 1.136549 -0.662024 -0.129633 H -0.849706 -1.360676 1.563551 H -2.375428 -0.443477 1.752377 H 0.540108 2.651877 0.190084 H 4.104813 0.630761 -1.080204 H 3.032278 -1.517164 -0.632801 H 0.648137 -1.623828 -0.045485 end basis "ao basis" cartesian print C library 6-311++G(2d,2p) Cl library 6-311++G(2d,2p) H library 6-311++G(2d,2p) O library 6-311++G(2d,2p) end dft print "final vectors" direct noio grid nodisk mult 1 xc b3lyp iterations 5001 end unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 1.750000 2.096000 2.096000 1.576000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-b3lyp-110534.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 40 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-110534.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 110534 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2015 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = arrow11 program = /home/bylaska/bin/nwchem date = Thu Nov 26 01:33:04 2020 compiled = Sun_Nov_26_12:21:41_2017 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = 29635 ga revision = N/A input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2020-11-26-1-33-110534.nw prefix = dft-b3lyp-110534. data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-110534.db status = startup nproc = 32 time left = -1s Memory information ------------------ heap = 62259198 doubles = 475.0 Mbytes stack = 62259195 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036793 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /home/bylaska/Projects/Work/RUNARROWS0 0 scratch = /home/bylaska/Projects/Work/RUNARROWS0 NWChem Input Module ------------------- swnc: cb theory=dft xc=b3lyp formula=C8Cl1H6O1 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 Cl 17.0000 -2.37925615 -1.80399090 -0.18072256 2 C 6.0000 -1.57278315 -0.73500190 1.07482044 3 C 6.0000 -0.98164615 0.53610210 0.44150344 4 O 8.0000 -1.72468915 1.50998110 0.38035244 5 C 6.0000 0.42818685 0.53561610 0.04858944 6 C 6.0000 1.12101885 1.76541410 -0.07724556 7 C 6.0000 2.46201585 1.88886310 -0.47795556 8 C 6.0000 3.09297885 0.64854010 -0.69478156 9 C 6.0000 2.48438785 -0.59836790 -0.47713756 10 C 6.0000 1.14658385 -0.66405290 -0.12688456 11 H 1.0000 -0.83967115 -1.36270490 1.56629944 12 H 1.0000 -2.36539315 -0.44550590 1.75512544 13 H 1.0000 0.55014285 2.64984810 0.19283244 14 H 1.0000 4.11484785 0.62873210 -1.07745556 15 H 1.0000 3.04231285 -1.51919290 -0.63005256 16 H 1.0000 0.65817185 -1.62585690 -0.04273656 Atomic Mass ----------- Cl 34.968850 C 12.000000 O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 530.7754813811 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 0.0000000000 0.0000000000 XYZ format geometry ------------------- 16 geometry Cl -2.37925615 -1.80399090 -0.18072256 C -1.57278315 -0.73500190 1.07482044 C -0.98164615 0.53610210 0.44150344 O -1.72468915 1.50998110 0.38035244 C 0.42818685 0.53561610 0.04858944 C 1.12101885 1.76541410 -0.07724556 C 2.46201585 1.88886310 -0.47795556 C 3.09297885 0.64854010 -0.69478156 C 2.48438785 -0.59836790 -0.47713756 C 1.14658385 -0.66405290 -0.12688456 H -0.83967115 -1.36270490 1.56629944 H -2.36539315 -0.44550590 1.75512544 H 0.55014285 2.64984810 0.19283244 H 4.11484785 0.62873210 -1.07745556 H 3.04231285 -1.51919290 -0.63005256 H 0.65817185 -1.62585690 -0.04273656 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 Cl | 3.46883 | 1.83563 3 C | 2 C | 2.90689 | 1.53826 4 O | 3 C | 2.31774 | 1.22650 5 C | 3 C | 2.76573 | 1.46356 6 C | 5 C | 2.67798 | 1.41713 7 C | 6 C | 2.65510 | 1.40502 8 C | 7 C | 2.66145 | 1.40838 9 C | 8 C | 2.65406 | 1.40447 10 C | 5 C | 2.66317 | 1.40929 10 C | 9 C | 2.61624 | 1.38445 11 H | 2 C | 2.04668 | 1.08306 12 H | 2 C | 2.04829 | 1.08391 13 H | 6 C | 2.05369 | 1.08677 14 H | 8 C | 2.06236 | 1.09135 15 H | 9 C | 2.05501 | 1.08747 16 H | 10 C | 2.04466 | 1.08199 ------------------------------------------------------------------------------ number of included internuclear distances: 16 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 1 Cl | 2 C | 3 C | 111.62 1 Cl | 2 C | 11 H | 105.68 1 Cl | 2 C | 12 H | 105.28 3 C | 2 C | 11 H | 113.93 3 C | 2 C | 12 H | 108.59 11 H | 2 C | 12 H | 111.40 2 C | 3 C | 4 O | 116.35 2 C | 3 C | 5 C | 118.71 4 O | 3 C | 5 C | 124.78 3 C | 5 C | 6 C | 119.64 3 C | 5 C | 10 C | 121.65 6 C | 5 C | 10 C | 118.58 5 C | 6 C | 7 C | 124.62 5 C | 6 C | 13 H | 115.30 7 C | 6 C | 13 H | 120.05 6 C | 7 C | 8 C | 113.21 7 C | 8 C | 9 C | 124.32 7 C | 8 C | 14 H | 119.30 9 C | 8 C | 14 H | 116.36 8 C | 9 C | 10 C | 120.00 8 C | 9 C | 15 H | 120.51 10 C | 9 C | 15 H | 119.42 5 C | 10 C | 9 C | 118.93 5 C | 10 C | 16 H | 121.13 9 C | 10 C | 16 H | 119.87 ------------------------------------------------------------------------------ number of included internuclear angles: 25 ============================================================================== 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 Cl (Chlorine) ------------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.05819000E+05 0.000738 1 S 1.58720000E+04 0.005718 1 S 3.61965000E+03 0.029495 1 S 1.03080000E+03 0.117286 1 S 3.39908000E+02 0.362949 1 S 1.24538000E+02 0.584149 2 S 1.24538000E+02 0.134177 2 S 4.95135000E+01 0.624250 2 S 2.08056000E+01 0.291756 3 S 6.58346000E+00 1.000000 4 S 2.56468000E+00 1.000000 5 S 5.59763000E-01 1.000000 6 S 1.83273000E-01 1.000000 7 P 5.89776000E+02 0.002391 7 P 1.39849000E+02 0.018504 7 P 4.51413000E+01 0.081377 7 P 1.68733000E+01 0.221552 7 P 6.74110000E+00 0.772569 8 P 6.74110000E+00 -1.572244 8 P 2.77152000E+00 0.992389 9 S 4.83000000E-02 1.000000 10 P 4.83000000E-02 1.000000 11 P 1.02387000E+00 1.000000 12 P 3.81368000E-01 1.000000 13 P 1.09437000E-01 1.000000 14 D 1.50000000E+00 1.000000 15 D 3.75000000E-01 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 2 S 3.25840000E-01 1.000000 3 S 1.02741000E-01 1.000000 4 S 3.60000000E-02 1.000000 5 P 1.50000000E+00 1.000000 6 P 3.75000000E-01 1.000000 O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 8.58850000E+03 0.001895 1 S 1.29723000E+03 0.014386 1 S 2.99296000E+02 0.070732 1 S 8.73771000E+01 0.240001 1 S 2.56789000E+01 0.594797 1 S 3.74004000E+00 0.280802 2 S 4.21175000E+01 0.113889 2 S 9.62837000E+00 0.920811 2 S 2.85332000E+00 -0.003274 3 P 4.21175000E+01 0.036511 3 P 9.62837000E+00 0.237153 3 P 2.85332000E+00 0.819702 4 S 9.05661000E-01 1.000000 5 P 9.05661000E-01 1.000000 6 S 2.55611000E-01 1.000000 7 P 2.55611000E-01 1.000000 8 S 8.45000000E-02 1.000000 9 P 8.45000000E-02 1.000000 10 D 2.58400000E+00 1.000000 11 D 6.46000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d Cl 6-311++G(2d,2p) 15 37 7s6p2d H 6-311++G(2d,2p) 6 10 4s2p O 6-311++G(2d,2p) 11 29 5s4p2d unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=b3lyp formula=C8Cl1H6O1 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 Cl 6-311++G(2d,2p) 15 37 7s6p2d H 6-311++G(2d,2p) 6 10 4s2p O 6-311++G(2d,2p) 11 29 5s4p2d solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 0.98000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 17.000 1.750 2 6.000 2.096 3 6.000 2.096 4 8.000 1.576 5 6.000 1.635 6 6.000 1.635 7 6.000 1.635 8 6.000 1.635 9 6.000 1.635 10 6.000 1.635 11 1.000 1.172 12 1.000 1.172 13 1.000 1.172 14 1.000 1.172 15 1.000 1.172 16 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -4.49614218 -3.40904848 -0.34151611 1.750 2 -2.97212920 -1.38895219 2.03111612 2.096 3 -1.85504224 1.01308607 0.83432053 2.096 4 -3.25918991 2.85345053 0.71876190 1.576 5 0.80915581 1.01216767 0.09182073 1.635 6 2.11841845 3.33614891 -0.14597294 1.635 7 4.65253533 3.56943369 -0.90320504 1.635 8 5.84488251 1.22556308 -1.31294676 1.635 9 4.69481228 -1.13075137 -0.90165924 1.635 10 2.16672930 -1.25487802 -0.23977704 1.635 11 -1.58674840 -2.57513886 2.95987676 1.172 12 -4.46994491 -0.84188407 3.31670616 1.172 13 1.03961924 5.00748682 0.36440048 1.172 14 7.77593492 1.18813139 -2.03609577 1.172 15 5.74913765 -2.87085830 -1.19062669 1.172 16 1.24376445 -3.07242404 -0.08076038 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 88, 0 ) 0 2 ( 60, 0 ) 0 3 ( 47, 0 ) 0 4 ( 66, 0 ) 0 5 ( 22, 0 ) 0 6 ( 43, 0 ) 0 7 ( 65, 0 ) 0 8 ( 42, 0 ) 0 9 ( 48, 0 ) 0 10 ( 42, 0 ) 0 11 ( 32, 0 ) 0 12 ( 30, 0 ) 0 13 ( 64, 0 ) 0 14 ( 71, 0 ) 0 15 ( 70, 0 ) 0 16 ( 55, 0 ) 0 number of -cosmo- surface points = 845 molecular surface = 163.694 angstrom**2 molecular volume = 90.056 angstrom**3 G(cav/disp) = 1.678 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 16 No. of electrons : 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: 358 number of shells: 150 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- Cl 1.00 88 19.0 590 C 0.70 49 18.0 434 O 0.60 49 17.0 434 H 0.35 45 19.0 434 Grid pruning is: on Number of quadrature shells: 799 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 : 1.12927E-06 Largest S eigenvalue : 4.72647E-06 !! The overlap matrix has 3 vectors deemed linearly dependent with eigenvalues: 1.13D-06 2.80D-06 4.73D-06 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -838.60768536 Renormalizing density from 79.00 to 80 Non-variational initial energy ------------------------------ Total energy = -851.210641 1-e energy = -2228.450637 2-e energy = 846.464515 HOMO = -0.015960 LUMO = 0.125877 Time after variat. SCF: 24.8 Time prior to 1st pass: 24.8 Grid integrated density: 79.998193714853 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246358 Stack Space remaining (MW): 62.26 62256892 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -843.4632644033 -1.37D+03 3.20D+02 3.95D+00 51.1 Grid integrated density: 80.000144602132 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 2 -836.2695528115 7.19D+00 1.80D+01 3.72D+01 81.3 Grid integrated density: 80.000136296819 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 3 -838.2753052275 -2.01D+00 4.96D-01 2.28D+01 112.2 Grid integrated density: 80.000135945117 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 4 -838.2733945085 1.91D-03 1.39D+00 2.27D+01 143.4 Grid integrated density: 80.000128440679 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 5 -838.3078271229 -3.44D-02 1.28D+01 2.24D+01 174.2 Grid integrated density: 80.000134212572 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 6 -838.3871586979 -7.93D-02 1.20D+01 2.19D+01 204.8 Grid integrated density: 80.000140641617 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 7 -838.4433218876 -5.62D-02 7.55D+00 2.16D+01 235.3 Grid integrated density: 80.000144283674 Requested integration accuracy: 0.10E-05 Resetting Diis d= 0,ls=0.5,diis 8 -838.4624211096 -1.91D-02 1.35D+01 2.14D+01 264.9 Grid integrated density: 80.000138761387 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 9 -838.4473534524 1.51D-02 3.33D+02 2.15D+01 295.6 d= 0,ls=0.5,diis 10 -841.3876834360 -2.94D+00 7.70D-02 1.85D+01 322.5 d= 0,ls=0.5,diis 11 -843.6932639673 -2.31D+00 4.22D-02 1.22D+00 349.0 d= 0,ls=0.5,diis 12 -843.9531999214 -2.60D-01 2.44D-02 1.09D-01 374.9 d= 0,ls=0.5,diis 13 -843.9882309303 -3.50D-02 1.10D-02 3.37D-02 401.5 d= 0,ls=0.5,diis 14 -843.9989049738 -1.07D-02 5.72D-03 8.65D-03 427.3 d= 0,ls=0.5,diis 15 -844.0024776339 -3.57D-03 3.18D-03 3.87D-03 454.3 d= 0,ls=0.5,diis 16 -844.0039460921 -1.47D-03 2.09D-03 1.40D-03 480.9 d= 0,ls=0.5,diis 17 -844.0046053498 -6.59D-04 1.53D-03 7.03D-04 506.3 d= 0,ls=0.5,diis 18 -844.0049372911 -3.32D-04 1.19D-03 3.91D-04 532.4 d= 0,ls=0.5,diis 19 -844.0051258557 -1.89D-04 9.08D-04 2.36D-04 558.8 d= 0,ls=0.5,diis 20 -844.0052422819 -1.16D-04 7.00D-04 1.60D-04 585.5 d= 0,ls=0.5,diis 21 -844.0053234958 -8.12D-05 5.41D-04 1.15D-04 611.9 d= 0,ls=0.5,diis 22 -844.0053843486 -6.09D-05 4.16D-04 9.78D-05 638.9 d= 0,ls=0.5,diis 23 -844.0054347392 -5.04D-05 2.95D-04 6.87D-05 664.8 d= 0,ls=0.5,diis 24 -844.0054734806 -3.87D-05 2.13D-04 8.52D-05 691.3 d= 0,ls=0.5,diis 25 -844.0055062579 -3.28D-05 1.75D-04 8.12D-05 718.0 d= 0,ls=0.5,diis 26 -844.0055345231 -2.83D-05 1.31D-04 6.62D-05 744.8 d= 0,ls=0.5,diis 27 -844.0055575235 -2.30D-05 9.65D-05 5.79D-05 772.0 d= 0,ls=0.5,diis 28 -844.0055759767 -1.85D-05 8.06D-05 5.69D-05 798.3 d= 0,ls=0.5,diis 29 -844.0055920566 -1.61D-05 6.47D-05 4.60D-05 824.6 d= 0,ls=0.5,diis 30 -844.0056043039 -1.22D-05 5.90D-05 3.98D-05 851.3 d= 0,ls=0.5,diis 31 -844.0056132953 -8.99D-06 5.03D-05 4.24D-05 877.6 d= 0,ls=0.5,diis 32 -844.0056214773 -8.18D-06 4.69D-05 3.58D-05 903.7 d= 0,ls=0.5,diis 33 -844.0056278898 -6.41D-06 4.39D-05 3.19D-05 930.0 d= 0,ls=0.5,diis 34 -844.0056329804 -5.09D-06 3.71D-05 2.90D-05 956.3 d= 0,ls=0.5,diis 35 -844.0056375145 -4.53D-06 3.35D-05 2.25D-05 982.8 d= 0,ls=0.5,diis 36 -844.0056409188 -3.40D-06 2.94D-05 1.84D-05 1009.1 d= 0,ls=0.5,diis 37 -844.0056434422 -2.52D-06 2.69D-05 1.58D-05 1034.7 d= 0,ls=0.5,diis 38 -844.0056453012 -1.86D-06 2.25D-05 1.46D-05 1061.4 d= 0,ls=0.5,diis 39 -844.0056470056 -1.70D-06 1.91D-05 1.15D-05 1087.1 d= 0,ls=0.5,diis 40 -844.0056483703 -1.36D-06 1.68D-05 8.86D-06 1113.7 d= 0,ls=0.5,diis 41 -844.0056493989 -1.03D-06 1.49D-05 7.01D-06 1140.2 d= 0,ls=0.5,diis 42 -844.0056502377 -8.39D-07 1.29D-05 5.28D-06 1166.3 d= 0,ls=0.5,diis 43 -844.0056508851 -6.47D-07 1.12D-05 3.93D-06 1192.4 d= 0,ls=0.5,diis 44 -844.0056513585 -4.73D-07 1.01D-05 3.11D-06 1218.3 d= 0,ls=0.5,diis 45 -844.0056517262 -3.68D-07 8.94D-06 2.39D-06 1244.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62242942 Stack Space remaining (MW): 62.26 62256892 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.5,diis 1 -844.0990447660 -9.34D-02 5.29D-03 2.67D-02 1298.5 d= 0,ls=0.5,diis 2 -844.1070362464 -7.99D-03 3.14D-03 8.18D-03 1331.3 d= 0,ls=0.5,diis 3 -844.1093737043 -2.34D-03 2.03D-03 2.67D-03 1363.3 d= 0,ls=0.5,diis 4 -844.1103036647 -9.30D-04 1.38D-03 1.04D-03 1394.9 d= 0,ls=0.5,diis 5 -844.1107328820 -4.29D-04 1.04D-03 4.32D-04 1427.1 d= 0,ls=0.5,diis 6 -844.1109542610 -2.21D-04 7.74D-04 2.10D-04 1459.4 d= 0,ls=0.5,diis 7 -844.1110891157 -1.35D-04 5.54D-04 1.19D-04 1491.5 d= 0,ls=0.5,diis 8 -844.1111755329 -8.64D-05 3.69D-04 7.91D-05 1523.8 d= 0,ls=0.5,diis 9 -844.1112361180 -6.06D-05 2.29D-04 5.99D-05 1555.8 d= 0,ls=0.5,diis 10 -844.1112798303 -4.37D-05 1.34D-04 4.08D-05 1587.7 d= 0,ls=0.5,diis 11 -844.1113117477 -3.19D-05 8.00D-05 3.12D-05 1620.0 d= 0,ls=0.5,diis 12 -844.1113346074 -2.29D-05 5.17D-05 2.20D-05 1652.3 d= 0,ls=0.5,diis 13 -844.1113512223 -1.66D-05 3.32D-05 1.57D-05 1684.2 d= 0,ls=0.5,diis 14 -844.1113635517 -1.23D-05 2.47D-05 1.12D-05 1716.3 d= 0,ls=0.5,diis 15 -844.1113721118 -8.56D-06 1.99D-05 7.95D-06 1748.6 d= 0,ls=0.5,diis 16 -844.1113780337 -5.92D-06 1.70D-05 5.55D-06 1782.4 d= 0,ls=0.5,diis 17 -844.1113821264 -4.09D-06 1.56D-05 3.69D-06 1814.9 d= 0,ls=0.5,diis 18 -844.1113851259 -3.00D-06 1.24D-05 2.76D-06 1847.1 d= 0,ls=0.5,diis 19 -844.1113872893 -2.16D-06 1.06D-05 1.87D-06 1879.8 d= 0,ls=0.5,diis 20 -844.1113888077 -1.52D-06 8.88D-06 1.28D-06 1911.9 d= 0,ls=0.5,diis 21 -844.1113898982 -1.09D-06 7.27D-06 8.88D-07 1944.2 d= 0,ls=0.5,diis 22 -844.1113906415 -7.43D-07 6.08D-06 6.06D-07 1976.8 Total DFT energy = -844.111391202514 One electron energy = -2232.860251402652 Coulomb energy = 928.500117812033 Exchange-Corr. energy = -82.713503009587 Nuclear repulsion energy = 530.775481381130 COSMO energy = 12.186764016563 Numeric. integr. density = 79.999962328863 Total iterative time = 1979.7s COSMO solvation results ----------------------- gas phase energy = -844.005652018860 sol phase energy = -844.111391202514 (electrostatic) solvation energy = 0.105739183654 ( 66.35 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.015669D+02 MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 3.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.653934 1 Cl s 1 0.411634 1 Cl s Vector 2 Occ=2.000000D+00 E=-1.914439D+01 MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.552673 4 O s 97 0.463349 4 O s 105 0.041059 4 O s Vector 3 Occ=2.000000D+00 E=-1.029194D+01 MO Center= -9.8D-01, 5.4D-01, 4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.565256 3 C s 68 0.452997 3 C s 76 0.065647 3 C s 72 0.031232 3 C s Vector 4 Occ=2.000000D+00 E=-1.024913D+01 MO Center= -1.6D+00, -7.4D-01, 1.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.565223 2 C s 39 0.453227 2 C s 47 0.072215 2 C s 43 0.027557 2 C s Vector 5 Occ=2.000000D+00 E=-1.019413D+01 MO Center= 4.3D-01, 5.3D-01, 4.8D-02, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.564427 5 C s 126 0.452017 5 C s 134 0.055242 5 C s 130 0.035855 5 C s 270 0.028328 10 C s 225 -0.027420 8 C s Vector 6 Occ=2.000000D+00 E=-1.018893D+01 MO Center= 1.1D+00, -6.6D-01, -1.3D-01, r^2= 3.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.564157 10 C s 271 0.451943 10 C s 279 0.043829 10 C s 196 -0.039801 7 C s 275 0.038228 10 C s 125 -0.028392 5 C s Vector 7 Occ=2.000000D+00 E=-1.017959D+01 MO Center= 2.5D+00, -5.9D-01, -4.8D-01, r^2= 4.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 241 0.562790 9 C s 242 0.450976 9 C s 250 0.058334 9 C s 212 0.048029 8 C s 213 0.038585 8 C s 246 0.034023 9 C s 225 0.032630 8 C s Vector 8 Occ=2.000000D+00 E=-1.017734D+01 MO Center= 1.1D+00, 1.8D+00, -7.7D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 0.565109 6 C s 155 0.452792 6 C s 163 0.056864 6 C s 159 0.034545 6 C s 167 -0.027206 6 C s 254 -0.026145 9 C s Vector 9 Occ=2.000000D+00 E=-1.017646D+01 MO Center= 3.1D+00, 6.4D-01, -6.9D-01, r^2= 4.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 212 0.563118 8 C s 213 0.451265 8 C s 221 0.066394 8 C s 225 -0.058208 8 C s 241 -0.048125 9 C s 242 -0.038451 9 C s 217 0.031548 8 C s 196 0.025011 7 C s Vector 10 Occ=2.000000D+00 E=-1.013123D+01 MO Center= 2.5D+00, 1.9D+00, -4.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 183 0.565166 7 C s 184 0.453180 7 C s 196 -0.059037 7 C s 192 0.045488 7 C s 188 0.037981 7 C s 254 0.033399 9 C s 225 0.027963 8 C s Vector 11 Occ=2.000000D+00 E=-9.480652D+00 MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.612197 1 Cl s 3 0.500769 1 Cl s 2 -0.327285 1 Cl s 1 -0.121775 1 Cl s Vector 12 Occ=2.000000D+00 E=-7.245079D+00 MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.822917 1 Cl pz 8 0.733491 1 Cl py 7 0.553430 1 Cl px 12 0.222525 1 Cl pz 11 0.198345 1 Cl py 10 0.149656 1 Cl px 19 0.035360 1 Cl pz 18 0.031506 1 Cl py Vector 13 Occ=2.000000D+00 E=-7.235474D+00 MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.906807 1 Cl pz 8 -0.769991 1 Cl py 7 -0.327880 1 Cl px 12 0.245127 1 Cl pz 11 -0.208145 1 Cl py 10 -0.088635 1 Cl px 19 0.038296 1 Cl pz 18 -0.032504 1 Cl py Vector 14 Occ=2.000000D+00 E=-7.235267D+00 MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.052942 1 Cl px 8 -0.625603 1 Cl py 10 0.284631 1 Cl px 11 -0.169111 1 Cl py 9 -0.150501 1 Cl pz 17 0.044434 1 Cl px 12 -0.040684 1 Cl pz 18 -0.026407 1 Cl py Vector 15 Occ=2.000000D+00 E=-1.070737D+00 MO Center= -1.5D+00, 1.2D+00, 4.0D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.475613 4 O s 105 0.334910 4 O s 72 0.214240 3 C s 97 -0.163615 4 O s 96 -0.106186 4 O s 68 -0.095815 3 C s 76 0.093835 3 C s 103 -0.087988 4 O py 74 0.076280 3 C py 70 0.067466 3 C py Vector 16 Occ=2.000000D+00 E=-8.738326D-01 MO Center= -1.7D+00, -1.2D+00, 2.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.542491 1 Cl s 4 -0.304592 1 Cl s 43 0.247146 2 C s 6 0.211426 1 Cl s 3 -0.169052 1 Cl s 101 -0.093238 4 O s 275 0.091218 10 C s 39 -0.085780 2 C s 130 0.083935 5 C s 2 0.082781 1 Cl s Vector 17 Occ=2.000000D+00 E=-8.564223D-01 MO Center= 1.0D+00, 1.4D-01, -1.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -0.236532 5 C s 5 0.227759 1 Cl s 275 -0.225929 10 C s 246 -0.196502 9 C s 159 -0.181069 6 C s 217 -0.168303 8 C s 4 -0.127689 1 Cl s 188 -0.125271 7 C s 6 0.090422 1 Cl s 126 0.087617 5 C s Vector 18 Occ=2.000000D+00 E=-7.697698D-01 MO Center= 9.4D-01, 2.0D-01, -1.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.235867 5 C s 217 -0.236333 8 C s 246 -0.215254 9 C s 5 -0.192033 1 Cl s 72 0.192107 3 C s 101 -0.124797 4 O s 188 -0.113620 7 C s 105 -0.111711 4 O s 4 0.108233 1 Cl s 43 0.102967 2 C s Vector 19 Occ=2.000000D+00 E=-7.408832D-01 MO Center= 1.3D+00, 5.8D-01, -1.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.289005 6 C s 275 -0.233187 10 C s 188 0.214893 7 C s 246 -0.198591 9 C s 163 0.120088 6 C s 5 0.118898 1 Cl s 155 -0.109095 6 C s 250 -0.092832 9 C s 196 0.091092 7 C s 43 -0.090085 2 C s Vector 20 Occ=2.000000D+00 E=-7.157011D-01 MO Center= -4.6D-01, -3.6D-01, 3.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -0.321609 2 C s 5 0.307205 1 Cl s 217 -0.175960 8 C s 4 -0.172106 1 Cl s 6 0.154508 1 Cl s 275 0.153011 10 C s 72 -0.122278 3 C s 188 -0.122224 7 C s 130 0.118413 5 C s 47 -0.112783 2 C s Vector 21 Occ=2.000000D+00 E=-6.340869D-01 MO Center= 7.0D-01, 3.6D-01, 3.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.214933 8 C s 72 0.210406 3 C s 159 -0.165266 6 C s 43 -0.159605 2 C s 275 -0.148023 10 C s 130 0.121164 5 C s 131 -0.121304 5 C px 73 0.108505 3 C px 5 0.106142 1 Cl s 101 -0.098170 4 O s Vector 22 Occ=2.000000D+00 E=-5.962767D-01 MO Center= 1.6D+00, 4.0D-01, -2.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 0.236888 9 C s 188 -0.195270 7 C s 159 0.172629 6 C s 275 -0.164665 10 C s 132 0.139828 5 C py 219 -0.129050 8 C py 250 0.126821 9 C s 340 0.108499 15 H s 128 0.098502 5 C py 276 0.096512 10 C px Vector 23 Occ=2.000000D+00 E=-5.506128D-01 MO Center= 1.3D-01, 3.3D-01, 2.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.232991 3 C s 130 -0.166533 5 C s 105 -0.156027 4 O s 188 0.155950 7 C s 101 -0.145523 4 O s 76 0.131205 3 C s 51 -0.127069 2 C s 277 -0.108716 10 C py 103 -0.106958 4 O py 217 -0.105634 8 C s Vector 24 Occ=2.000000D+00 E=-5.230696D-01 MO Center= 1.6D-01, 3.1D-02, 2.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.141976 2 C s 277 -0.133449 10 C py 103 0.126608 4 O py 350 0.126760 16 H s 45 -0.123310 2 C py 73 0.122041 3 C px 105 0.107337 4 O s 131 -0.101923 5 C px 300 0.101939 11 H s 167 -0.100632 6 C s Vector 25 Occ=2.000000D+00 E=-4.810740D-01 MO Center= 1.8D-01, 4.6D-01, 1.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 0.168322 4 O px 74 0.150820 3 C py 51 0.137959 2 C s 106 0.136569 4 O px 45 -0.119331 2 C py 98 0.118306 4 O px 276 0.108115 10 C px 70 0.104364 3 C py 218 -0.103738 8 C px 135 -0.102693 5 C px Vector 26 Occ=2.000000D+00 E=-4.797281D-01 MO Center= -1.5D-02, 3.1D-01, 2.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.147236 2 C px 105 0.138055 4 O s 74 -0.128857 3 C py 103 0.123859 4 O py 101 0.122256 4 O s 310 -0.113967 12 H s 102 -0.111991 4 O px 40 0.103682 2 C px 330 -0.103895 14 H s 218 -0.100158 8 C px Vector 27 Occ=2.000000D+00 E=-4.601472D-01 MO Center= -1.6D+00, -3.3D-01, 3.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.199803 1 Cl py 75 -0.179807 3 C pz 22 0.173351 1 Cl pz 6 -0.169794 1 Cl s 104 -0.169526 4 O pz 108 -0.146001 4 O pz 46 -0.136310 2 C pz 20 0.135076 1 Cl px 8 -0.130277 1 Cl py 71 -0.118952 3 C pz Vector 28 Occ=2.000000D+00 E=-4.485580D-01 MO Center= -4.7D-01, 4.8D-02, 4.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 -0.159748 4 O py 44 0.155428 2 C px 73 -0.136875 3 C px 105 -0.134432 4 O s 310 -0.118554 12 H s 248 0.114449 9 C py 99 -0.113261 4 O py 107 -0.111843 4 O py 300 0.112328 11 H s 40 0.110957 2 C px Vector 29 Occ=2.000000D+00 E=-4.326573D-01 MO Center= 8.0D-01, 3.2D-01, -1.5D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 276 0.159341 10 C px 132 0.157333 5 C py 247 -0.152345 9 C px 160 -0.137819 6 C px 219 0.127620 8 C py 189 0.117973 7 C px 272 0.111375 10 C px 128 0.109147 5 C py 243 -0.108884 9 C px 46 -0.104699 2 C pz Vector 30 Occ=2.000000D+00 E=-4.263030D-01 MO Center= 1.4D+00, 2.7D-01, -1.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.190341 9 C py 161 0.175800 6 C py 340 -0.155012 15 H s 244 0.132746 9 C py 339 -0.125583 15 H s 157 0.122654 6 C py 320 0.119543 13 H s 252 0.115234 9 C py 131 -0.108097 5 C px 130 -0.101403 5 C s Vector 31 Occ=2.000000D+00 E=-4.012264D-01 MO Center= -1.2D+00, -4.0D-02, 2.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.205076 1 Cl pz 104 0.205029 4 O pz 51 -0.187280 2 C s 108 0.179794 4 O pz 21 0.167244 1 Cl py 100 0.140318 4 O pz 9 -0.131382 1 Cl pz 46 -0.128992 2 C pz 75 0.127032 3 C pz 20 0.125532 1 Cl px Vector 32 Occ=2.000000D+00 E=-3.868718D-01 MO Center= 1.6D+00, -5.4D-02, -2.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.199386 10 C py 350 -0.154830 16 H s 218 0.141820 8 C px 273 0.140564 10 C py 281 0.137472 10 C py 132 -0.135578 5 C py 349 -0.135939 16 H s 161 0.114589 6 C py 330 0.114197 14 H s 248 -0.108099 9 C py Vector 33 Occ=2.000000D+00 E=-3.676894D-01 MO Center= 1.1D+00, 5.2D-01, -1.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.155111 10 C pz 104 0.153922 4 O pz 249 -0.144341 9 C pz 220 -0.139972 8 C pz 108 0.137416 4 O pz 162 -0.123969 6 C pz 133 -0.122482 5 C pz 282 -0.112684 10 C pz 100 0.105185 4 O pz 253 -0.104263 9 C pz Vector 34 Occ=2.000000D+00 E=-3.407029D-01 MO Center= 1.5D+00, 7.7D-01, -3.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 160 0.160367 6 C px 218 0.152784 8 C px 189 -0.147538 7 C px 21 0.137279 1 Cl py 168 0.128501 6 C px 320 -0.120029 13 H s 330 0.115834 14 H s 222 0.113056 8 C px 156 0.111593 6 C px 185 -0.109992 7 C px Vector 35 Occ=2.000000D+00 E=-3.372905D-01 MO Center= -1.8D+00, -1.1D+00, -8.8D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.375263 1 Cl pz 21 -0.300574 1 Cl py 80 0.263892 3 C s 25 0.253566 1 Cl pz 9 -0.233569 1 Cl pz 24 -0.207238 1 Cl py 254 -0.200154 9 C s 8 0.185658 1 Cl py 19 0.176568 1 Cl pz 82 -0.142799 3 C py Vector 36 Occ=2.000000D+00 E=-3.249842D-01 MO Center= -2.1D+00, -1.5D+00, 2.8D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.451781 1 Cl px 23 0.323344 1 Cl px 7 -0.281646 1 Cl px 21 -0.241108 1 Cl py 225 -0.230563 8 C s 17 0.214186 1 Cl px 284 0.214979 10 C px 255 0.191304 9 C px 196 0.184926 7 C s 80 0.183008 3 C s Vector 37 Occ=2.000000D+00 E=-2.867606D-01 MO Center= -1.4D+00, 7.0D-01, 3.5D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 106 0.248899 4 O px 102 0.246968 4 O px 103 0.194312 4 O py 107 0.188485 4 O py 98 0.172059 4 O px 77 -0.157529 3 C px 21 -0.149950 1 Cl py 104 -0.147019 4 O pz 108 -0.144238 4 O pz 99 0.136591 4 O py Vector 38 Occ=2.000000D+00 E=-2.644882D-01 MO Center= 1.5D+00, 5.5D-01, -2.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 0.209369 5 C pz 220 -0.184027 8 C pz 249 -0.179912 9 C pz 137 0.174954 5 C pz 224 -0.163001 8 C pz 253 -0.163448 9 C pz 162 0.144028 6 C pz 129 0.137093 5 C pz 104 -0.129832 4 O pz 166 0.129889 6 C pz Vector 39 Occ=2.000000D+00 E=-2.548935D-01 MO Center= 1.8D+00, 7.6D-01, -2.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 -0.210567 10 C pz 191 0.197976 7 C pz 195 0.193147 7 C pz 282 -0.188073 10 C pz 162 0.165386 6 C pz 166 0.146557 6 C pz 274 -0.139646 10 C pz 187 0.134761 7 C pz 249 -0.115317 9 C pz 158 0.110435 6 C pz Vector 40 Occ=2.000000D+00 E=-1.992083D-01 MO Center= 2.5D+00, 2.0D+00, -4.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.459419 7 C s 194 0.379572 7 C py 225 -0.350921 8 C s 190 0.255002 7 C py 138 -0.244553 5 C s 192 0.205063 7 C s 283 0.196924 10 C s 186 0.185195 7 C py 193 0.181314 7 C px 188 0.176716 7 C s Vector 41 Occ=0.000000D+00 E=-9.280664D-02 MO Center= -3.1D-01, 4.4D-01, 1.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.721026 7 C s 139 -0.372112 5 C px 138 -0.305370 5 C s 79 -0.294888 3 C pz 168 -0.261150 6 C px 13 -0.246690 1 Cl s 170 0.243984 6 C pz 75 -0.240552 3 C pz 51 -0.235614 2 C s 108 0.221891 4 O pz Vector 42 Occ=0.000000D+00 E=-2.135074D-02 MO Center= -6.5D-01, -4.6D-01, 5.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 4.131827 2 C s 13 -1.850876 1 Cl s 139 1.680286 5 C px 254 -1.238791 9 C s 167 -1.149275 6 C s 322 -0.827176 13 H s 80 0.821236 3 C s 81 0.786866 3 C px 54 -0.760776 2 C pz 169 0.682414 6 C py Vector 43 Occ=0.000000D+00 E=-1.474153D-02 MO Center= 1.8D+00, 4.3D-01, -3.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.554060 9 C pz 254 0.542525 9 C s 286 -0.501899 10 C pz 51 0.490037 2 C s 139 -0.462928 5 C px 80 -0.459016 3 C s 199 -0.442102 7 C pz 138 -0.357309 5 C s 253 0.332411 9 C pz 170 0.321429 6 C pz Vector 44 Occ=0.000000D+00 E=-6.881972D-03 MO Center= 3.8D-02, -8.9D-01, 3.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 139 4.668681 5 C px 51 4.227013 2 C s 80 3.152410 3 C s 225 3.096537 8 C s 254 -3.085542 9 C s 138 2.400985 5 C s 167 -2.099812 6 C s 81 1.746159 3 C px 141 -1.716905 5 C pz 285 -1.702965 10 C py Vector 45 Occ=0.000000D+00 E= 5.780938D-03 MO Center= 1.5D+00, -4.2D-01, 8.4D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 3.640258 9 C s 196 -3.280979 7 C s 80 -3.044812 3 C s 284 -2.863055 10 C px 139 -2.812110 5 C px 312 -2.476799 12 H s 332 2.474179 14 H s 140 2.370062 5 C py 342 2.147734 15 H s 255 -2.085229 9 C px Vector 46 Occ=0.000000D+00 E= 1.373800D-02 MO Center= 5.5D-01, 1.3D+00, 3.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 7.746524 9 C s 196 -6.938905 7 C s 80 -4.847295 3 C s 284 -4.664692 10 C px 322 4.505042 13 H s 168 3.308139 6 C px 140 3.062733 5 C py 169 -2.897863 6 C py 225 2.766625 8 C s 139 -2.512160 5 C px Vector 47 Occ=0.000000D+00 E= 2.305531D-02 MO Center= 9.7D-01, 1.2D-01, -1.8D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 5.474184 3 C s 254 -5.328474 9 C s 139 4.645438 5 C px 138 4.113482 5 C s 226 -3.885223 8 C px 225 3.788076 8 C s 332 3.770821 14 H s 51 -3.268292 2 C s 352 -3.249663 16 H s 285 -3.229359 10 C py Vector 48 Occ=0.000000D+00 E= 2.983603D-02 MO Center= -7.6D-01, 1.4D-02, 4.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 4.361947 2 C s 302 -3.349533 11 H s 312 2.430644 12 H s 13 -2.131777 1 Cl s 322 -2.085949 13 H s 52 1.630707 2 C px 332 1.521202 14 H s 169 1.471503 6 C py 352 1.439627 16 H s 53 -1.393109 2 C py Vector 49 Occ=0.000000D+00 E= 3.694286D-02 MO Center= 3.1D-01, -3.6D-01, -5.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 5.261282 3 C s 254 -3.841340 9 C s 138 3.808993 5 C s 139 3.562713 5 C px 196 -3.299559 7 C s 302 3.231508 11 H s 225 2.942838 8 C s 167 -2.668902 6 C s 285 -2.524780 10 C py 255 2.277611 9 C px Vector 50 Occ=0.000000D+00 E= 3.869934D-02 MO Center= 1.4D+00, -6.2D-01, -1.6D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 -5.906365 8 C s 51 5.499735 2 C s 342 5.292608 15 H s 196 4.433070 7 C s 226 4.355598 8 C px 138 -4.034008 5 C s 332 -3.881303 14 H s 256 3.453309 9 C py 312 2.872023 12 H s 352 -2.454003 16 H s Vector 51 Occ=0.000000D+00 E= 4.702831D-02 MO Center= 9.9D-01, 5.4D-01, 2.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 9.041092 8 C s 196 -7.386687 7 C s 80 7.275661 3 C s 139 7.116891 5 C px 138 6.907264 5 C s 254 -6.703906 9 C s 283 -5.594317 10 C s 167 -4.667731 6 C s 198 2.368902 7 C py 51 1.984277 2 C s Vector 52 Occ=0.000000D+00 E= 5.914490D-02 MO Center= -3.4D-01, 6.3D-01, 1.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -8.654013 9 C s 139 8.136213 5 C px 51 7.296643 2 C s 80 5.462091 3 C s 82 4.271454 3 C py 256 -4.055459 9 C py 283 -3.636418 10 C s 138 3.549518 5 C s 169 3.126400 6 C py 225 2.816075 8 C s Vector 53 Occ=0.000000D+00 E= 6.379174D-02 MO Center= 5.9D-01, -4.8D-01, 4.1D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 8.399113 3 C s 225 -7.774410 8 C s 352 -6.044818 16 H s 283 5.704067 10 C s 256 5.537697 9 C py 285 -5.356615 10 C py 254 -5.133537 9 C s 284 4.553742 10 C px 342 3.914843 15 H s 51 -3.732664 2 C s Vector 54 Occ=0.000000D+00 E= 6.802041D-02 MO Center= 4.2D-01, -1.6D-01, 3.6D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 4.877828 3 C s 283 4.797930 10 C s 256 4.327304 9 C py 225 -3.318021 8 C s 51 -3.275797 2 C s 285 -3.095146 10 C py 82 -2.998035 3 C py 352 -2.744378 16 H s 342 2.619482 15 H s 227 2.589856 8 C py Vector 55 Occ=0.000000D+00 E= 7.105016D-02 MO Center= 5.4D-01, 1.5D-01, 1.4D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 15.122951 7 C s 225 -11.637304 8 C s 284 9.038390 10 C px 254 -8.365858 9 C s 80 7.861202 3 C s 51 -7.809225 2 C s 140 -7.708373 5 C py 283 7.582100 10 C s 168 -6.821483 6 C px 255 6.433551 9 C px Vector 56 Occ=0.000000D+00 E= 8.295043D-02 MO Center= -2.5D-01, -2.5D-01, 6.3D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 11.991162 7 C s 80 -8.880268 3 C s 138 -8.443868 5 C s 139 -6.950678 5 C px 254 4.724121 9 C s 168 -3.716891 6 C px 197 -3.557105 7 C px 225 -3.302024 8 C s 169 -3.088608 6 C py 283 2.792930 10 C s Vector 57 Occ=0.000000D+00 E= 8.684305D-02 MO Center= -6.8D-01, -5.3D-01, 9.6D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 -6.217132 3 C s 254 6.027394 9 C s 51 5.905030 2 C s 284 -4.361189 10 C px 196 -4.124984 7 C s 140 3.722936 5 C py 255 -2.820100 9 C px 13 -1.926115 1 Cl s 225 1.857573 8 C s 199 -1.792448 7 C pz Vector 58 Occ=0.000000D+00 E= 9.581010D-02 MO Center= 3.4D-02, -3.7D-01, -2.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -9.904293 9 C s 51 9.466499 2 C s 196 7.911679 7 C s 284 5.612658 10 C px 81 5.161015 3 C px 139 5.170457 5 C px 225 -4.936801 8 C s 80 3.875071 3 C s 167 -3.750180 6 C s 140 -3.467563 5 C py Vector 59 Occ=0.000000D+00 E= 1.001292D-01 MO Center= 1.1D-01, -3.3D-01, -1.4D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 22.600434 2 C s 81 10.861703 3 C px 139 10.912009 5 C px 167 -9.672999 6 C s 82 7.113025 3 C py 254 -5.246579 9 C s 255 5.147929 9 C px 83 -4.159823 3 C pz 342 -4.137777 15 H s 53 3.916166 2 C py Vector 60 Occ=0.000000D+00 E= 1.084134D-01 MO Center= 9.6D-01, 1.4D-02, -1.1D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 16.987974 3 C s 139 16.988830 5 C px 254 -13.385975 9 C s 167 -11.828251 6 C s 255 11.401314 9 C px 168 -10.464190 6 C px 225 9.576504 8 C s 138 9.100682 5 C s 285 -8.915335 10 C py 227 7.916080 8 C py Vector 61 Occ=0.000000D+00 E= 1.106062D-01 MO Center= 4.3D-01, -6.5D-02, 1.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 19.844375 9 C s 80 -17.909846 3 C s 139 -12.079034 5 C px 138 -10.151744 5 C s 225 -6.674371 8 C s 169 -6.135385 6 C py 284 -6.134067 10 C px 256 5.625119 9 C py 283 5.616529 10 C s 140 5.304179 5 C py Vector 62 Occ=0.000000D+00 E= 1.173296D-01 MO Center= 1.1D+00, -2.4D-01, -3.2D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 9.319788 7 C s 225 6.621268 8 C s 168 -5.256857 6 C px 197 -5.119326 7 C px 140 -5.009916 5 C py 284 4.850526 10 C px 169 -4.693282 6 C py 332 -4.588763 14 H s 342 -4.380971 15 H s 167 -4.275075 6 C s Vector 63 Occ=0.000000D+00 E= 1.214613D-01 MO Center= 3.0D-02, 1.2D-01, 2.4D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 15.305361 10 C px 254 -15.079406 9 C s 196 14.987600 7 C s 80 14.657964 3 C s 51 -13.455239 2 C s 168 -10.550921 6 C px 225 -7.657322 8 C s 197 -7.254431 7 C px 256 6.762246 9 C py 82 -6.562857 3 C py Vector 64 Occ=0.000000D+00 E= 1.238780D-01 MO Center= 5.9D-02, -1.8D-01, 3.1D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 10.113100 9 C s 139 -8.811555 5 C px 167 8.495932 6 C s 225 -5.973981 8 C s 284 -5.698071 10 C px 312 -5.168930 12 H s 168 5.045253 6 C px 52 -4.762006 2 C px 283 4.622772 10 C s 80 -4.456455 3 C s Vector 65 Occ=0.000000D+00 E= 1.282389D-01 MO Center= 2.6D+00, 8.2D-01, -3.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 29.734381 8 C s 226 -14.492929 8 C px 138 12.541838 5 C s 283 -11.857378 10 C s 80 10.276275 3 C s 332 10.023774 14 H s 254 -9.922592 9 C s 168 -9.524061 6 C px 167 -8.287480 6 C s 139 7.078504 5 C px Vector 66 Occ=0.000000D+00 E= 1.289836D-01 MO Center= 5.0D-01, 1.2D+00, 2.1D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 19.972185 7 C s 51 16.546002 2 C s 254 -15.711793 9 C s 322 -8.708628 13 H s 169 8.034965 6 C py 140 -6.788494 5 C py 168 -6.579717 6 C px 283 -6.390786 10 C s 352 6.401840 16 H s 285 6.062578 10 C py Vector 67 Occ=0.000000D+00 E= 1.345958D-01 MO Center= 1.5D+00, -4.5D-01, 5.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 20.011157 2 C s 254 11.350229 9 C s 225 -10.415922 8 C s 80 -9.669637 3 C s 140 7.163277 5 C py 168 7.029700 6 C px 284 -6.017063 10 C px 196 -5.864882 7 C s 138 -5.622296 5 C s 13 -5.423098 1 Cl s Vector 68 Occ=0.000000D+00 E= 1.363955D-01 MO Center= 9.1D-01, 5.4D-01, -3.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 -7.626424 8 C s 80 7.092003 3 C s 169 6.271496 6 C py 81 6.108262 3 C px 139 5.521561 5 C px 254 -5.316150 9 C s 197 4.363260 7 C px 302 4.134042 11 H s 284 4.067146 10 C px 322 -3.341329 13 H s Vector 69 Occ=0.000000D+00 E= 1.399063D-01 MO Center= 5.4D-01, -3.8D-01, 2.0D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 20.962246 2 C s 225 -15.149336 8 C s 139 10.413025 5 C px 256 9.467535 9 C py 254 -8.555782 9 C s 284 8.309640 10 C px 80 8.105197 3 C s 285 -7.850950 10 C py 54 -7.718158 2 C pz 81 7.690213 3 C px Vector 70 Occ=0.000000D+00 E= 1.424429D-01 MO Center= -6.8D-02, 5.2D-02, 9.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 16.358772 8 C s 51 -14.422551 2 C s 283 -7.131825 10 C s 81 -6.411324 3 C px 83 5.805356 3 C pz 139 -5.571146 5 C px 256 -4.990774 9 C py 284 -4.793943 10 C px 138 4.125080 5 C s 312 -3.963844 12 H s Vector 71 Occ=0.000000D+00 E= 1.513808D-01 MO Center= 5.9D-01, -5.5D-01, 6.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 302 8.223839 11 H s 352 -8.137041 16 H s 139 7.914872 5 C px 81 7.307809 3 C px 82 6.741016 3 C py 197 6.509759 7 C px 168 5.900205 6 C px 169 5.874065 6 C py 53 5.498157 2 C py 196 -5.522811 7 C s Vector 72 Occ=0.000000D+00 E= 1.518311D-01 MO Center= 4.3D-01, -8.3D-01, 8.4D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 13.297601 2 C s 196 -10.907573 7 C s 81 7.991306 3 C px 302 7.887840 11 H s 13 -7.741373 1 Cl s 168 7.777895 6 C px 139 7.577370 5 C px 352 -6.787682 16 H s 138 6.460278 5 C s 256 -6.158305 9 C py Vector 73 Occ=0.000000D+00 E= 1.611101D-01 MO Center= 1.2D+00, 6.0D-01, -2.6D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 18.839011 2 C s 227 -15.150122 8 C py 196 14.020628 7 C s 225 -10.884478 8 C s 82 10.464042 3 C py 197 9.182803 7 C px 254 -8.971667 9 C s 81 8.382433 3 C px 168 7.554496 6 C px 138 -6.708013 5 C s Vector 74 Occ=0.000000D+00 E= 1.652385D-01 MO Center= 3.3D-01, 1.6D-01, -2.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 13.193215 7 C s 80 -8.615040 3 C s 285 7.350764 10 C py 256 -7.238644 9 C py 139 -6.441862 5 C px 81 -5.405631 3 C px 83 5.128257 3 C pz 168 -4.934267 6 C px 138 -4.863777 5 C s 13 -4.685112 1 Cl s Vector 75 Occ=0.000000D+00 E= 1.697331D-01 MO Center= 9.3D-01, 4.2D-01, -3.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 10.849504 3 C s 255 10.417318 9 C px 284 8.857686 10 C px 139 7.909936 5 C px 254 -7.266887 9 C s 352 6.961613 16 H s 167 -6.816406 6 C s 226 -6.422765 8 C px 342 -6.439963 15 H s 168 -5.821612 6 C px Vector 76 Occ=0.000000D+00 E= 1.805937D-01 MO Center= 7.6D-01, -2.3D-01, 1.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 30.110915 2 C s 80 -14.469020 3 C s 138 -9.379414 5 C s 139 6.415646 5 C px 82 6.155647 3 C py 13 -5.583853 1 Cl s 83 -5.542722 3 C pz 167 -5.157970 6 C s 196 5.089440 7 C s 352 4.917227 16 H s Vector 77 Occ=0.000000D+00 E= 1.899486D-01 MO Center= 6.4D-01, -1.3D-02, -2.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 32.075456 8 C s 254 -29.327973 9 C s 167 -19.413131 6 C s 283 -16.608434 10 C s 196 13.363263 7 C s 139 12.654901 5 C px 81 12.090662 3 C px 51 11.387873 2 C s 285 -11.086466 10 C py 140 -10.348807 5 C py Vector 78 Occ=0.000000D+00 E= 1.963315D-01 MO Center= 4.3D-01, -3.4D-01, 6.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 24.628299 2 C s 196 -15.755313 7 C s 13 -15.620475 1 Cl s 140 13.488142 5 C py 352 -12.431862 16 H s 285 -11.724098 10 C py 168 10.869924 6 C px 54 -8.522890 2 C pz 139 8.391797 5 C px 80 8.342188 3 C s Vector 79 Occ=0.000000D+00 E= 2.022055D-01 MO Center= 1.3D+00, 6.3D-01, -3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 45.893719 7 C s 254 -42.900955 9 C s 140 -20.575066 5 C py 168 -17.615291 6 C px 80 14.087889 3 C s 284 13.096876 10 C px 225 11.446689 8 C s 167 -11.101701 6 C s 283 -10.323982 10 C s 227 -8.214575 8 C py Vector 80 Occ=0.000000D+00 E= 2.049694D-01 MO Center= -3.2D-02, -2.5D-01, 7.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 32.280130 8 C s 80 25.336954 3 C s 138 24.486075 5 C s 196 -22.738080 7 C s 51 -18.039667 2 C s 254 -14.363063 9 C s 283 -14.306323 10 C s 167 -9.219826 6 C s 139 9.109135 5 C px 226 -8.792020 8 C px Vector 81 Occ=0.000000D+00 E= 2.091971D-01 MO Center= 9.5D-01, 4.9D-01, -8.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 -48.525486 7 C s 51 47.523760 2 C s 225 46.749414 8 C s 167 -33.969633 6 C s 139 23.834231 5 C px 283 -23.092883 10 C s 81 19.758901 3 C px 82 17.926835 3 C py 227 15.485849 8 C py 138 12.076458 5 C s Vector 82 Occ=0.000000D+00 E= 2.121599D-01 MO Center= 6.0D-01, 5.9D-01, -1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -44.704479 9 C s 80 41.054228 3 C s 139 26.574293 5 C px 138 22.621254 5 C s 51 -16.135576 2 C s 255 11.550968 9 C px 284 11.529753 10 C px 82 -10.959250 3 C py 140 -10.122511 5 C py 168 -9.317363 6 C px Vector 83 Occ=0.000000D+00 E= 2.189630D-01 MO Center= 6.9D-02, -1.3D-01, 1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -43.524030 9 C s 225 40.702772 8 C s 139 31.595396 5 C px 283 -27.138541 10 C s 167 -17.185971 6 C s 51 15.960873 2 C s 80 15.244084 3 C s 256 -14.691426 9 C py 138 13.023269 5 C s 168 -12.654308 6 C px Vector 84 Occ=0.000000D+00 E= 2.294837D-01 MO Center= 1.7D+00, 6.3D-01, -1.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 45.283001 3 C s 196 -39.515707 7 C s 139 29.088388 5 C px 138 27.294000 5 C s 225 -23.222285 8 C s 168 20.544358 6 C px 255 19.296343 9 C px 169 19.148231 6 C py 81 18.009731 3 C px 285 -13.803598 10 C py Vector 85 Occ=0.000000D+00 E= 2.376975D-01 MO Center= 6.5D-01, 5.7D-01, 6.5D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 57.475440 7 C s 225 -39.006948 8 C s 284 35.884602 10 C px 168 -33.631013 6 C px 283 33.183240 10 C s 138 -30.668858 5 C s 255 28.722553 9 C px 197 -28.571747 7 C px 167 -27.901865 6 C s 227 27.193980 8 C py Vector 86 Occ=0.000000D+00 E= 2.429095D-01 MO Center= 1.0D+00, -6.1D-02, -2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 55.522548 8 C s 284 -45.831261 10 C px 283 -42.878116 10 C s 255 -41.634815 9 C px 227 -40.570916 8 C py 80 -37.791127 3 C s 167 37.923356 6 C s 256 -31.059106 9 C py 139 -25.434596 5 C px 197 23.392519 7 C px Vector 87 Occ=0.000000D+00 E= 2.571154D-01 MO Center= 1.6D+00, 6.2D-01, -8.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 65.043111 8 C py 168 -54.671249 6 C px 197 -51.521316 7 C px 283 42.010959 10 C s 255 41.674631 9 C px 167 -39.088983 6 C s 51 -35.343353 2 C s 254 34.648224 9 C s 169 -30.388462 6 C py 198 28.477198 7 C py Vector 88 Occ=0.000000D+00 E= 2.684531D-01 MO Center= -3.9D-01, 9.3D-01, 3.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -31.572952 8 C py 51 30.988395 2 C s 197 24.029868 7 C px 254 -22.954121 9 C s 255 -18.860990 9 C px 168 18.627734 6 C px 167 18.416336 6 C s 283 -18.257116 10 C s 169 17.069042 6 C py 198 -15.326584 7 C py Vector 89 Occ=0.000000D+00 E= 2.745401D-01 MO Center= 1.8D-01, 7.4D-01, 3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 57.259414 7 C s 168 -43.318141 6 C px 284 29.979388 10 C px 51 -26.517491 2 C s 197 -26.131566 7 C px 140 -21.712366 5 C py 283 20.071011 10 C s 138 -19.493273 5 C s 227 18.282166 8 C py 169 -18.003674 6 C py Vector 90 Occ=0.000000D+00 E= 2.856654D-01 MO Center= 1.6D+00, 6.2D-01, -2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 34.871627 3 C s 138 26.746325 5 C s 51 -24.865053 2 C s 254 -24.319415 9 C s 196 -19.602349 7 C s 169 16.905019 6 C py 139 15.323514 5 C px 226 -14.290101 8 C px 197 14.171974 7 C px 285 -10.156220 10 C py Vector 91 Occ=0.000000D+00 E= 2.911600D-01 MO Center= -4.0D-01, -7.3D-02, 6.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 33.426050 3 C s 51 -29.005658 2 C s 196 -27.093639 7 C s 138 24.659778 5 C s 254 -16.139360 9 C s 168 14.595434 6 C px 139 13.727112 5 C px 13 11.981219 1 Cl s 284 8.907914 10 C px 81 8.791487 3 C px Vector 92 Occ=0.000000D+00 E= 2.955510D-01 MO Center= 1.0D+00, 1.6D-01, 1.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 34.525297 2 C s 196 -22.976086 7 C s 168 22.039123 6 C px 225 -21.101804 8 C s 254 16.243248 9 C s 13 -12.986181 1 Cl s 140 11.218306 5 C py 81 10.007478 3 C px 197 9.526171 7 C px 54 -7.553847 2 C pz Vector 93 Occ=0.000000D+00 E= 2.991765D-01 MO Center= 5.7D-01, 1.8D-01, 4.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 49.554046 2 C s 283 -25.460842 10 C s 225 23.865037 8 C s 82 21.759012 3 C py 254 -19.977917 9 C s 256 -18.721887 9 C py 139 18.110910 5 C px 81 15.223693 3 C px 227 -14.252136 8 C py 167 -10.989491 6 C s Vector 94 Occ=0.000000D+00 E= 3.020903D-01 MO Center= -8.0D-01, 1.0D+00, 4.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 26.221183 7 C s 168 -19.907004 6 C px 254 -16.090948 9 C s 51 14.382446 2 C s 167 -12.851208 6 C s 140 -11.809973 5 C py 139 10.678206 5 C px 225 9.386388 8 C s 197 -8.812712 7 C px 284 8.594362 10 C px Vector 95 Occ=0.000000D+00 E= 3.197913D-01 MO Center= -3.9D-01, -5.1D-02, -2.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 26.702153 2 C s 256 18.964446 9 C py 285 -18.062440 10 C py 225 -15.604696 8 C s 196 -13.747312 7 C s 81 12.757267 3 C px 284 11.207620 10 C px 283 11.023174 10 C s 167 -10.770658 6 C s 80 10.401015 3 C s Vector 96 Occ=0.000000D+00 E= 3.365485D-01 MO Center= 2.8D-01, 4.5D-01, 1.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 168 22.196113 6 C px 225 -21.012134 8 C s 51 20.537989 2 C s 80 -17.602059 3 C s 254 15.987544 9 C s 167 14.326866 6 C s 140 13.061239 5 C py 226 12.587537 8 C px 255 -12.284344 9 C px 227 -12.037900 8 C py Vector 97 Occ=0.000000D+00 E= 3.511693D-01 MO Center= 2.7D-01, 5.0D-01, -8.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 40.950220 8 C s 80 -27.049710 3 C s 168 -22.651990 6 C px 196 17.016131 7 C s 283 -14.927554 10 C s 226 -14.499801 8 C px 167 -13.735538 6 C s 284 -12.184528 10 C px 138 -11.925649 5 C s 197 -11.571201 7 C px Vector 98 Occ=0.000000D+00 E= 3.540573D-01 MO Center= 1.5D+00, 3.4D-01, -2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 13.738217 2 C s 225 -13.500212 8 C s 169 9.405555 6 C py 285 7.425652 10 C py 255 -7.128737 9 C px 250 -6.666502 9 C s 168 5.902797 6 C px 284 5.048889 10 C px 342 5.062510 15 H s 226 4.919990 8 C px Vector 99 Occ=0.000000D+00 E= 3.611945D-01 MO Center= 8.2D-02, 7.3D-01, -1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 28.464083 6 C s 168 24.874584 6 C px 51 -23.320790 2 C s 140 19.237971 5 C py 227 -19.254445 8 C py 196 -18.165660 7 C s 255 -18.045293 9 C px 284 -16.456077 10 C px 197 16.306076 7 C px 139 -15.429031 5 C px Vector 100 Occ=0.000000D+00 E= 3.737802D-01 MO Center= 1.3D-01, 1.7D-02, -1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 24.521519 2 C s 225 -14.049365 8 C s 81 11.977215 3 C px 168 10.061436 6 C px 254 -10.038538 9 C s 80 9.786737 3 C s 285 -8.974144 10 C py 13 -7.988771 1 Cl s 284 7.798307 10 C px 256 7.739155 9 C py Vector 101 Occ=0.000000D+00 E= 3.917357D-01 MO Center= -1.5D+00, -1.1D+00, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -14.232056 9 C s 80 13.706955 3 C s 139 8.821630 5 C px 140 -8.622887 5 C py 255 6.895996 9 C px 284 6.797806 10 C px 167 -6.314654 6 C s 138 6.243904 5 C s 168 -4.908448 6 C px 47 4.862443 2 C s Vector 102 Occ=0.000000D+00 E= 3.971102D-01 MO Center= -1.5D+00, -7.5D-01, 2.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 17.078373 7 C s 254 -8.985887 9 C s 168 -7.706386 6 C px 76 -6.787142 3 C s 52 5.908975 2 C px 82 -5.121745 3 C py 256 -5.078074 9 C py 109 4.519796 4 O s 81 -4.446816 3 C px 312 4.187005 12 H s Vector 103 Occ=0.000000D+00 E= 4.071924D-01 MO Center= -2.1D-01, -3.8D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 11.950008 2 C s 139 11.468923 5 C px 254 -10.896645 9 C s 82 7.927774 3 C py 196 6.771843 7 C s 163 -5.696724 6 C s 81 5.534245 3 C px 140 -4.631323 5 C py 167 -4.029672 6 C s 47 3.597915 2 C s Vector 104 Occ=0.000000D+00 E= 4.189948D-01 MO Center= 1.0D+00, 5.5D-03, -3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 23.934312 3 C s 138 23.290880 5 C s 254 -22.131239 9 C s 139 19.435117 5 C px 225 18.086387 8 C s 283 -14.740525 10 C s 196 -14.413592 7 C s 169 11.625777 6 C py 256 -9.856245 9 C py 197 9.281556 7 C px Vector 105 Occ=0.000000D+00 E= 4.262481D-01 MO Center= -3.8D-01, 2.3D-01, 2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 11.020362 5 C s 196 -8.792470 7 C s 139 8.543654 5 C px 80 8.100984 3 C s 197 7.271796 7 C px 254 -7.203150 9 C s 227 -6.393661 8 C py 163 -6.348731 6 C s 167 6.055444 6 C s 284 -5.949160 10 C px Vector 106 Occ=0.000000D+00 E= 4.304019D-01 MO Center= -8.6D-01, -8.4D-01, 1.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 20.153766 2 C s 139 12.509507 5 C px 196 -11.285720 7 C s 81 9.888657 3 C px 82 9.038028 3 C py 168 8.884394 6 C px 169 6.804772 6 C py 47 -6.709747 2 C s 283 -6.404833 10 C s 197 6.099663 7 C px Vector 107 Occ=0.000000D+00 E= 4.376274D-01 MO Center= 9.1D-01, -1.5D-02, -5.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 12.223281 9 C s 196 -9.456980 7 C s 250 -6.821365 9 C s 134 6.671278 5 C s 283 5.046407 10 C s 139 -4.998071 5 C px 168 4.883702 6 C px 279 4.635580 10 C s 140 4.565843 5 C py 163 4.527437 6 C s Vector 108 Occ=0.000000D+00 E= 4.511503D-01 MO Center= -3.0D-01, -5.3D-01, 2.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 9.262110 2 C s 225 -7.771333 8 C s 169 5.745067 6 C py 254 -5.682121 9 C s 76 5.643360 3 C s 139 5.548463 5 C px 82 4.940964 3 C py 168 4.668342 6 C px 221 -4.389077 8 C s 227 -4.136227 8 C py Vector 109 Occ=0.000000D+00 E= 4.628763D-01 MO Center= -5.8D-01, -4.6D-01, -1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 10.585714 6 C s 227 -10.300667 8 C py 196 7.873868 7 C s 139 -6.814233 5 C px 255 -6.691345 9 C px 197 6.406490 7 C px 225 -6.185813 8 C s 198 -5.282862 7 C py 51 -4.368292 2 C s 256 -4.322241 9 C py Vector 110 Occ=0.000000D+00 E= 4.688451D-01 MO Center= 6.4D-01, 3.3D-01, -1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 14.187769 3 C s 196 -10.348104 7 C s 138 9.312854 5 C s 225 8.802572 8 C s 279 8.721747 10 C s 167 -8.260697 6 C s 254 -7.832546 9 C s 139 7.326510 5 C px 255 7.186743 9 C px 192 -6.170761 7 C s Vector 111 Occ=0.000000D+00 E= 4.705818D-01 MO Center= -4.0D-01, -4.8D-01, -8.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 11.080332 3 C s 13 -7.439877 1 Cl s 284 6.378816 10 C px 82 -5.317027 3 C py 134 -5.284624 5 C s 76 -5.135724 3 C s 254 -4.865196 9 C s 138 4.373569 5 C s 53 -3.904171 2 C py 167 -3.598437 6 C s Vector 112 Occ=0.000000D+00 E= 4.794947D-01 MO Center= 8.2D-01, 2.0D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 13.830488 7 C s 51 7.480983 2 C s 254 -6.184059 9 C s 192 6.114130 7 C s 168 -5.092173 6 C px 250 4.745625 9 C s 284 4.669664 10 C px 279 -4.156954 10 C s 13 -4.105417 1 Cl s 138 -3.972589 5 C s Vector 113 Occ=0.000000D+00 E= 4.944334D-01 MO Center= 7.0D-02, -1.9D-01, -1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 -28.652874 10 C px 168 27.272521 6 C px 283 -26.456369 10 C s 196 -25.882580 7 C s 255 -24.511982 9 C px 227 -24.215714 8 C py 167 22.580347 6 C s 225 21.170207 8 C s 197 20.526422 7 C px 80 -17.568765 3 C s Vector 114 Occ=0.000000D+00 E= 4.947924D-01 MO Center= -4.6D-01, -3.8D-01, 2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 12.207514 9 C s 80 -8.152870 3 C s 81 -7.848939 3 C px 227 7.773360 8 C py 283 6.681668 10 C s 168 -6.467166 6 C px 197 -5.803277 7 C px 169 -5.421702 6 C py 192 -5.103798 7 C s 76 4.323298 3 C s Vector 115 Occ=0.000000D+00 E= 5.016806D-01 MO Center= 5.3D-01, 5.7D-02, 1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 20.251619 8 C s 283 -12.020874 10 C s 51 10.434787 2 C s 196 -8.496545 7 C s 284 -8.429341 10 C px 256 -7.108551 9 C py 13 -6.808554 1 Cl s 279 6.675703 10 C s 255 -6.095883 9 C px 80 -5.422607 3 C s Vector 116 Occ=0.000000D+00 E= 5.049104D-01 MO Center= 1.1D+00, 6.2D-01, -1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 17.138207 7 C s 168 -9.147241 6 C px 167 -9.033922 6 C s 138 -8.986025 5 C s 140 -8.669238 5 C py 254 -8.008351 9 C s 169 -7.409211 6 C py 197 -6.837787 7 C px 284 5.992483 10 C px 51 -5.571760 2 C s Vector 117 Occ=0.000000D+00 E= 5.289638D-01 MO Center= 4.2D-01, -1.2D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 10.557219 8 C s 168 -9.036464 6 C px 13 7.695558 1 Cl s 51 -6.884546 2 C s 197 -6.306082 7 C px 139 6.053679 5 C px 167 -4.988861 6 C s 227 4.963962 8 C py 352 -4.881238 16 H s 198 3.822886 7 C py Vector 118 Occ=0.000000D+00 E= 5.295571D-01 MO Center= 9.2D-01, -5.7D-02, 7.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 18.970865 3 C s 254 -16.444763 9 C s 196 11.625287 7 C s 140 -8.286845 5 C py 284 7.680283 10 C px 51 -7.598475 2 C s 250 7.417361 9 C s 279 -6.991501 10 C s 225 -6.898055 8 C s 255 6.664052 9 C px Vector 119 Occ=0.000000D+00 E= 5.355936D-01 MO Center= 1.6D+00, 1.8D-02, -1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 19.741365 3 C s 284 16.308588 10 C px 283 15.626199 10 C s 227 14.986367 8 C py 255 14.676953 9 C px 168 -14.227276 6 C px 254 -13.290852 9 C s 167 -13.181381 6 C s 285 -12.304451 10 C py 197 -11.549839 7 C px Vector 120 Occ=0.000000D+00 E= 5.455031D-01 MO Center= 1.2D+00, 4.7D-01, -1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 12.091957 2 C s 196 -9.349350 7 C s 225 6.120141 8 C s 283 -4.819015 10 C s 192 4.481360 7 C s 13 -3.877848 1 Cl s 140 3.824600 5 C py 284 -3.684525 10 C px 168 3.652274 6 C px 139 3.600515 5 C px Vector 121 Occ=0.000000D+00 E= 5.497309D-01 MO Center= 2.9D-01, 1.5D-01, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 16.040846 2 C s 139 15.617933 5 C px 254 -15.201112 9 C s 80 13.535208 3 C s 81 9.373146 3 C px 138 8.186222 5 C s 169 7.610426 6 C py 82 6.611313 3 C py 285 -6.534207 10 C py 47 6.243025 2 C s Vector 122 Occ=0.000000D+00 E= 5.568040D-01 MO Center= 6.4D-01, 4.0D-01, 1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 6.784803 7 C s 139 -6.129672 5 C px 225 -5.223081 8 C s 47 4.994684 2 C s 13 -4.913604 1 Cl s 138 -4.276260 5 C s 221 4.279240 8 C s 192 -4.043839 7 C s 285 4.010598 10 C py 254 3.312046 9 C s Vector 123 Occ=0.000000D+00 E= 5.663370D-01 MO Center= 1.9D-02, 8.5D-02, 4.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 30.196827 8 C s 51 -20.745501 2 C s 196 -18.645747 7 C s 284 -13.531756 10 C px 138 12.030354 5 C s 81 -9.691280 3 C px 283 -9.595265 10 C s 47 8.788343 2 C s 254 6.955208 9 C s 82 -6.815915 3 C py Vector 124 Occ=0.000000D+00 E= 5.716745D-01 MO Center= 1.3D+00, 3.8D-01, 1.6D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 7.796228 7 C s 225 5.646829 8 C s 196 -5.391012 7 C s 81 -5.355470 3 C px 254 4.950201 9 C s 140 4.846720 5 C py 163 -4.463014 6 C s 82 -4.262307 3 C py 80 -4.137651 3 C s 255 -4.059485 9 C px Vector 125 Occ=0.000000D+00 E= 5.799795D-01 MO Center= -4.1D-01, 2.5D-01, 4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 22.400576 2 C s 47 11.222288 2 C s 76 -10.464257 3 C s 168 10.130822 6 C px 196 -8.204612 7 C s 254 8.197989 9 C s 82 7.964716 3 C py 192 -6.653737 7 C s 81 5.936672 3 C px 311 -5.277924 12 H s Vector 126 Occ=0.000000D+00 E= 5.848999D-01 MO Center= -7.5D-01, -5.7D-01, 2.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 15.654190 7 C s 254 -15.221196 9 C s 80 14.392034 3 C s 284 11.104017 10 C px 140 -9.602463 5 C py 168 -8.418158 6 C px 6 7.316050 1 Cl s 255 7.313414 9 C px 51 -6.375450 2 C s 167 -6.010903 6 C s Vector 127 Occ=0.000000D+00 E= 6.043103D-01 MO Center= 1.2D+00, 5.9D-01, -3.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 11.315479 2 C s 196 -8.230125 7 C s 81 7.204755 3 C px 139 7.225516 5 C px 168 6.431308 6 C px 82 5.950947 3 C py 254 -5.918974 9 C s 163 4.980914 6 C s 80 4.935601 3 C s 134 -4.923307 5 C s Vector 128 Occ=0.000000D+00 E= 6.129607D-01 MO Center= 9.2D-01, -7.5D-02, 1.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 12.304354 7 C s 225 -11.463437 8 C s 284 9.438603 10 C px 254 -8.972427 9 C s 80 6.706212 3 C s 221 6.159024 8 C s 76 6.100887 3 C s 255 5.670482 9 C px 250 -5.139716 9 C s 283 5.109985 10 C s Vector 129 Occ=0.000000D+00 E= 6.206048D-01 MO Center= 6.2D-01, 4.9D-01, -2.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 20.135186 2 C s 168 14.353766 6 C px 227 -14.338653 8 C py 225 -14.224437 8 C s 76 -13.986819 3 C s 197 13.696367 7 C px 255 -11.433045 9 C px 167 10.894929 6 C s 169 10.399952 6 C py 140 8.497220 5 C py Vector 130 Occ=0.000000D+00 E= 6.271318D-01 MO Center= 1.0D+00, 5.4D-01, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 29.267165 3 C s 254 -27.854855 9 C s 284 18.922643 10 C px 139 18.464645 5 C px 163 13.861460 6 C s 167 -13.539578 6 C s 255 12.638958 9 C px 285 -11.406785 10 C py 192 -10.928815 7 C s 140 -9.897378 5 C py Vector 131 Occ=0.000000D+00 E= 6.336336D-01 MO Center= 1.5D+00, 4.4D-01, -8.9D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 17.007013 7 C s 225 -15.405321 8 C s 284 13.086575 10 C px 254 -11.359047 9 C s 221 9.708783 8 C s 80 8.603966 3 C s 283 8.266540 10 C s 168 -7.014421 6 C px 140 -6.849468 5 C py 226 5.796100 8 C px Vector 132 Occ=0.000000D+00 E= 6.399401D-01 MO Center= 1.0D+00, 4.8D-02, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 25.948847 8 C s 51 -20.671073 2 C s 196 -19.235233 7 C s 138 16.649691 5 C s 80 15.126645 3 C s 221 -15.192921 8 C s 283 -10.200285 10 C s 134 -9.173192 5 C s 226 -7.732442 8 C px 167 -6.326418 6 C s Vector 133 Occ=0.000000D+00 E= 6.458570D-01 MO Center= 1.1D+00, -1.6D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 25.458393 8 C s 51 25.012778 2 C s 283 -22.858676 10 C s 254 -18.776416 9 C s 227 -13.601615 8 C py 221 -12.366308 8 C s 255 -11.300641 9 C px 139 11.189285 5 C px 256 -10.674293 9 C py 250 9.379912 9 C s Vector 134 Occ=0.000000D+00 E= 6.554635D-01 MO Center= 1.5D+00, 3.5D-01, -7.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 29.064922 7 C s 139 -15.652276 5 C px 80 -13.103954 3 C s 192 -12.606042 7 C s 138 -11.869110 5 C s 51 -10.531602 2 C s 167 10.331539 6 C s 168 -10.133428 6 C px 81 -9.237601 3 C px 82 -7.895871 3 C py Vector 135 Occ=0.000000D+00 E= 6.663228D-01 MO Center= 1.2D+00, -8.1D-02, -9.1D-03, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 28.316448 7 C s 51 -13.863877 2 C s 80 -11.291335 3 C s 139 -11.173131 5 C px 138 -10.923472 5 C s 285 9.396225 10 C py 168 -8.996018 6 C px 140 -8.406026 5 C py 169 -6.107080 6 C py 81 -5.934311 3 C px Vector 136 Occ=0.000000D+00 E= 6.739053D-01 MO Center= 9.7D-01, -1.5D-02, 4.2D-03, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 11.632004 8 C s 76 9.066427 3 C s 196 -8.923259 7 C s 138 7.605742 5 C s 139 7.641784 5 C px 285 -6.459473 10 C py 80 6.330152 3 C s 255 5.185335 9 C px 134 -4.836777 5 C s 167 -4.759152 6 C s Vector 137 Occ=0.000000D+00 E= 6.789750D-01 MO Center= 1.2D+00, 6.5D-02, -1.7D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 15.296647 7 C s 225 -14.247407 8 C s 250 -12.279695 9 C s 284 11.024553 10 C px 138 -10.502851 5 C s 226 7.392613 8 C px 283 7.409154 10 C s 285 6.736775 10 C py 139 -6.478878 5 C px 192 6.505744 7 C s Vector 138 Occ=0.000000D+00 E= 6.805002D-01 MO Center= 1.1D+00, 5.2D-01, -7.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 30.954623 2 C s 196 16.641337 7 C s 80 -16.157922 3 C s 138 -16.130902 5 C s 225 -15.590160 8 C s 226 12.432438 8 C px 221 7.597857 8 C s 13 -7.147235 1 Cl s 255 -6.928843 9 C px 82 6.766362 3 C py Vector 139 Occ=0.000000D+00 E= 6.849098D-01 MO Center= 2.4D-01, 5.8D-02, 2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 31.364265 2 C s 225 27.178928 8 C s 254 -21.934183 9 C s 139 21.728523 5 C px 167 -19.972649 6 C s 168 -16.717125 6 C px 283 -15.439457 10 C s 140 -13.628603 5 C py 196 13.470420 7 C s 256 -13.426115 9 C py Vector 140 Occ=0.000000D+00 E= 6.974927D-01 MO Center= 9.7D-01, 6.4D-01, -3.8D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 31.916270 9 C s 80 -21.946822 3 C s 139 -18.081075 5 C px 225 -15.455141 8 C s 168 12.853517 6 C px 140 12.651435 5 C py 196 -11.351983 7 C s 138 -11.084223 5 C s 283 10.103417 10 C s 167 9.674199 6 C s Vector 141 Occ=0.000000D+00 E= 7.048116D-01 MO Center= 3.6D-01, -1.5D-02, 2.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 12.470208 2 C s 80 -8.893712 3 C s 225 8.317983 8 C s 134 7.015593 5 C s 167 -6.179504 6 C s 168 -6.092034 6 C px 221 -5.915762 8 C s 138 -5.797047 5 C s 279 4.999841 10 C s 226 -4.894097 8 C px Vector 142 Occ=0.000000D+00 E= 7.065348D-01 MO Center= 7.6D-01, 6.7D-02, -2.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 20.397453 2 C s 225 -18.529452 8 C s 134 -12.674790 5 C s 254 12.151718 9 C s 256 12.004627 9 C py 76 11.099705 3 C s 138 -10.984433 5 C s 283 10.962218 10 C s 250 -9.782668 9 C s 13 -6.297224 1 Cl s Vector 143 Occ=0.000000D+00 E= 7.195388D-01 MO Center= 1.2D+00, 4.3D-01, -1.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 10.722322 9 C s 51 8.954692 2 C s 163 8.782113 6 C s 80 -8.230214 3 C s 227 7.312396 8 C py 250 -6.849447 9 C s 196 -5.760876 7 C s 134 5.626181 5 C s 167 -5.464299 6 C s 197 -5.349561 7 C px Vector 144 Occ=0.000000D+00 E= 7.313525D-01 MO Center= 3.8D-01, -3.0D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 8.218459 10 C s 51 -7.393438 2 C s 163 -7.015939 6 C s 221 -6.936962 8 C s 285 -5.775964 10 C py 256 5.291712 9 C py 82 -4.948431 3 C py 76 4.590560 3 C s 252 4.304118 9 C py 80 4.142133 3 C s Vector 145 Occ=0.000000D+00 E= 7.336448D-01 MO Center= 7.3D-01, 5.0D-01, -3.7D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 11.492700 3 C s 196 -9.123364 7 C s 138 8.081983 5 C s 279 7.086500 10 C s 168 6.800514 6 C px 163 -5.477889 6 C s 197 5.284736 7 C px 254 -5.075163 9 C s 139 4.907443 5 C px 77 -4.836504 3 C px Vector 146 Occ=0.000000D+00 E= 7.614079D-01 MO Center= 1.3D-01, 8.5D-03, -6.1D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 6.505507 7 C s 163 -6.246879 6 C s 51 -5.811869 2 C s 168 -5.827881 6 C px 254 -4.789104 9 C s 196 4.639552 7 C s 221 -4.538674 8 C s 279 -4.489736 10 C s 250 4.440062 9 C s 284 4.410000 10 C px Vector 147 Occ=0.000000D+00 E= 7.707546D-01 MO Center= 1.6D+00, 2.5D-01, -1.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 16.839851 6 C s 192 -16.596857 7 C s 279 15.805225 10 C s 134 -15.187561 5 C s 250 -14.640047 9 C s 221 13.064499 8 C s 227 9.113116 8 C py 255 7.918191 9 C px 197 -6.042853 7 C px 254 5.977891 9 C s Vector 148 Occ=0.000000D+00 E= 7.910379D-01 MO Center= 5.2D-01, -6.3D-02, -2.8D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 10.846477 2 C s 227 -10.314793 8 C py 80 -9.916646 3 C s 192 -9.233610 7 C s 255 -9.272917 9 C px 283 -8.571689 10 C s 163 8.142863 6 C s 168 6.874298 6 C px 167 6.633743 6 C s 284 -6.555924 10 C px Vector 149 Occ=0.000000D+00 E= 8.089954D-01 MO Center= 1.7D+00, 5.2D-01, -1.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 8.830986 7 C s 227 8.747378 8 C py 80 8.251941 3 C s 167 -7.946242 6 C s 139 7.794865 5 C px 196 -7.151369 7 C s 255 7.048889 9 C px 284 5.368088 10 C px 221 -5.286765 8 C s 223 -5.288971 8 C py Vector 150 Occ=0.000000D+00 E= 8.167499D-01 MO Center= 7.8D-01, 6.6D-01, -6.7D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 168 15.217563 6 C px 51 12.628487 2 C s 47 -11.883780 2 C s 197 11.588714 7 C px 227 -10.506983 8 C py 196 -10.308851 7 C s 80 8.891193 3 C s 225 -8.603513 8 C s 169 7.849146 6 C py 134 -7.794598 5 C s Vector 151 Occ=0.000000D+00 E= 8.246999D-01 MO Center= -5.8D-01, -4.8D-01, 9.9D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 8.602190 8 C s 51 8.361470 2 C s 80 -8.309007 3 C s 283 -7.601807 10 C s 284 -7.364559 10 C px 227 -6.498565 8 C py 163 -6.170859 6 C s 255 -5.942484 9 C px 77 5.284043 3 C px 256 -5.112081 9 C py Vector 152 Occ=0.000000D+00 E= 8.495904D-01 MO Center= 7.8D-01, -1.7D-01, 9.6D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 283 7.429713 10 C s 51 -6.545884 2 C s 225 -6.548607 8 C s 168 -4.813076 6 C px 227 4.531222 8 C py 256 4.055904 9 C py 196 4.001170 7 C s 82 -3.884219 3 C py 254 3.790057 9 C s 81 -3.711053 3 C px Vector 153 Occ=0.000000D+00 E= 8.637456D-01 MO Center= 3.7D-01, -6.5D-02, 3.8D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 5.663097 5 C s 225 5.089306 8 C s 196 3.114660 7 C s 47 -2.927017 2 C s 283 -2.395500 10 C s 80 -2.328523 3 C s 168 -2.331678 6 C px 81 -2.168170 3 C px 279 -1.951945 10 C s 165 1.919098 6 C py Vector 154 Occ=0.000000D+00 E= 8.750355D-01 MO Center= 1.3D-01, -9.0D-02, 9.2D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 12.904708 5 C py 284 8.817214 10 C px 163 -8.633027 6 C s 280 -8.437382 10 C px 80 7.957143 3 C s 279 7.604290 10 C s 255 6.813365 9 C px 168 -6.517181 6 C px 227 6.546399 8 C py 164 6.336604 6 C px Vector 155 Occ=0.000000D+00 E= 8.888376D-01 MO Center= 4.0D-01, -1.3D-02, 5.3D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 14.509672 2 C s 192 -8.649218 7 C s 225 8.272861 8 C s 51 -7.925958 2 C s 284 -7.154413 10 C px 250 -6.887255 9 C s 80 -6.811895 3 C s 279 6.757281 10 C s 167 6.080225 6 C s 254 5.384336 9 C s Vector 156 Occ=0.000000D+00 E= 9.333147D-01 MO Center= 5.9D-01, 1.9D-02, -1.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 17.385858 5 C s 76 -8.517524 3 C s 225 6.204143 8 C s 284 -5.941529 10 C px 254 5.896622 9 C s 51 -5.469329 2 C s 77 -5.042118 3 C px 80 -4.484160 3 C s 196 -4.230152 7 C s 139 -3.969769 5 C px Vector 157 Occ=0.000000D+00 E= 9.396670D-01 MO Center= 5.7D-01, 2.7D-01, 6.5D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 7.505273 5 C py 78 -6.583723 3 C py 163 -6.128351 6 C s 168 6.150209 6 C px 109 5.329992 4 O s 227 -5.213525 8 C py 197 4.950211 7 C px 254 -4.906319 9 C s 192 4.606616 7 C s 134 -4.581611 5 C s Vector 158 Occ=0.000000D+00 E= 9.864779D-01 MO Center= 1.1D+00, -1.4D-02, 2.4D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 20.497704 9 C s 221 -19.385563 8 C s 134 18.373148 5 C s 192 18.242521 7 C s 279 -17.553131 10 C s 163 -13.882108 6 C s 252 10.365703 9 C py 222 8.685371 8 C px 80 -8.467998 3 C s 281 -7.877888 10 C py Vector 159 Occ=0.000000D+00 E= 9.978314D-01 MO Center= 9.9D-01, 4.4D-01, -3.5D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 9.935590 10 C s 250 -8.518627 9 C s 227 -6.312526 8 C py 283 -5.954281 10 C s 197 5.893107 7 C px 168 5.830378 6 C px 163 -4.590463 6 C s 221 4.444415 8 C s 136 4.229034 5 C py 77 -4.107525 3 C px Vector 160 Occ=0.000000D+00 E= 1.012034D+00 MO Center= 3.3D-01, 2.4D-01, 2.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 6.936489 5 C py 279 6.792303 10 C s 78 -6.218323 3 C py 163 -5.467873 6 C s 105 4.791812 4 O s 283 4.461522 10 C s 138 -4.405772 5 C s 254 3.893390 9 C s 168 -3.681023 6 C px 196 3.595047 7 C s Vector 161 Occ=0.000000D+00 E= 1.021327D+00 MO Center= 5.1D-01, 1.7D-01, 3.1D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 14.839096 10 C s 250 -9.889845 9 C s 221 9.375547 8 C s 254 8.764093 9 C s 80 -7.483992 3 C s 281 6.808619 10 C py 139 -6.710615 5 C px 135 -6.452552 5 C px 47 -6.345534 2 C s 192 -5.808437 7 C s Vector 162 Occ=0.000000D+00 E= 1.035762D+00 MO Center= 4.2D-01, 2.1D-01, 8.3D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 12.114353 3 C s 135 10.175277 5 C px 163 -7.955451 6 C s 134 -5.805764 5 C s 80 -5.476461 3 C s 77 5.023501 3 C px 136 4.903834 5 C py 196 4.878961 7 C s 225 4.746736 8 C s 280 -3.779815 10 C px Vector 163 Occ=0.000000D+00 E= 1.046932D+00 MO Center= 4.2D-01, 5.8D-01, 3.8D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 20.496294 10 C s 254 12.302577 9 C s 250 -10.711338 9 C s 139 -10.640202 5 C px 136 10.442062 5 C py 80 -10.263655 3 C s 221 10.248687 8 C s 134 -10.089384 5 C s 192 -9.882810 7 C s 281 9.184423 10 C py Vector 164 Occ=0.000000D+00 E= 1.049077D+00 MO Center= 9.5D-01, -1.6D-01, 2.7D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 9.090088 5 C s 254 8.319131 9 C s 76 -6.828252 3 C s 139 -6.766229 5 C px 51 -5.594137 2 C s 135 -5.380143 5 C px 80 -4.947547 3 C s 77 -4.325488 3 C px 279 4.296226 10 C s 82 -3.578244 3 C py Vector 165 Occ=0.000000D+00 E= 1.075913D+00 MO Center= -1.2D-01, 6.9D-01, 2.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.890484 8 C s 196 4.814380 7 C s 279 4.052849 10 C s 82 3.759339 3 C py 80 -3.676266 3 C s 136 3.603119 5 C py 140 -3.610680 5 C py 76 3.525758 3 C s 134 -3.363966 5 C s 109 -3.318336 4 O s Vector 166 Occ=0.000000D+00 E= 1.081146D+00 MO Center= 1.2D+00, 4.9D-01, -1.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 8.031626 6 C s 192 -5.165762 7 C s 135 -3.458408 5 C px 254 2.913207 9 C s 80 -2.809977 3 C s 165 -2.708854 6 C py 250 -2.644245 9 C s 136 -2.357294 5 C py 76 -2.266027 3 C s 164 2.263421 6 C px Vector 167 Occ=0.000000D+00 E= 1.091205D+00 MO Center= -6.8D-03, 6.8D-01, 1.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 10.082579 7 C s 250 10.063279 9 C s 279 -9.724564 10 C s 134 8.918257 5 C s 80 -7.119315 3 C s 163 -6.320040 6 C s 281 -6.130483 10 C py 135 5.823497 5 C px 221 -5.359918 8 C s 164 -5.230949 6 C px Vector 168 Occ=0.000000D+00 E= 1.108761D+00 MO Center= 4.8D-01, -1.6D-02, 2.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 13.665326 6 C s 134 -10.242267 5 C s 167 9.864692 6 C s 168 8.907177 6 C px 227 -7.163937 8 C py 51 -6.952191 2 C s 192 -6.985462 7 C s 221 6.804096 8 C s 197 6.332405 7 C px 139 -6.236203 5 C px Vector 169 Occ=0.000000D+00 E= 1.117718D+00 MO Center= -9.7D-01, 6.8D-01, 6.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 139 -4.802993 5 C px 105 4.591619 4 O s 279 -4.601221 10 C s 134 4.239763 5 C s 225 4.033847 8 C s 250 4.019724 9 C s 163 -3.970226 6 C s 80 -3.820398 3 C s 135 3.682364 5 C px 83 3.363215 3 C pz Vector 170 Occ=0.000000D+00 E= 1.128493D+00 MO Center= 7.9D-01, 3.6D-01, 7.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 -11.702725 10 C s 76 11.412285 3 C s 135 10.636619 5 C px 51 9.357642 2 C s 221 -8.611518 8 C s 139 7.162275 5 C px 254 -6.155682 9 C s 134 6.068831 5 C s 81 5.942552 3 C px 167 -5.957648 6 C s Vector 171 Occ=0.000000D+00 E= 1.145911D+00 MO Center= 5.5D-02, 2.1D-01, 2.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 17.279757 10 C s 134 -12.486775 5 C s 250 -11.285550 9 C s 192 -8.467665 7 C s 221 8.331575 8 C s 281 7.581493 10 C py 163 7.311147 6 C s 135 -6.957123 5 C px 196 6.334905 7 C s 254 -5.362622 9 C s Vector 172 Occ=0.000000D+00 E= 1.152583D+00 MO Center= -6.9D-01, 5.0D-01, 2.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 12.554390 2 C s 105 6.588456 4 O s 47 -5.615761 2 C s 82 4.597379 3 C py 134 4.542591 5 C s 225 -4.385035 8 C s 167 -4.339877 6 C s 81 4.218996 3 C px 83 -3.870432 3 C pz 138 -3.824400 5 C s Vector 173 Occ=0.000000D+00 E= 1.161916D+00 MO Center= 1.1D+00, 6.3D-01, -3.4D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 12.740229 10 C s 76 10.162304 3 C s 250 -10.174676 9 C s 134 -8.918088 5 C s 138 -6.280124 5 C s 167 -6.044045 6 C s 47 -5.801475 2 C s 281 5.812150 10 C py 196 5.648274 7 C s 227 5.030975 8 C py Vector 174 Occ=0.000000D+00 E= 1.170671D+00 MO Center= -1.1D-01, 2.0D-01, 2.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 15.247055 2 C s 225 -9.301926 8 C s 47 8.852681 2 C s 81 6.856564 3 C px 254 -6.158306 9 C s 284 5.640402 10 C px 196 5.107609 7 C s 76 -4.900824 3 C s 80 4.555732 3 C s 6 -4.403240 1 Cl s Vector 175 Occ=0.000000D+00 E= 1.185911D+00 MO Center= 1.1D+00, 4.1D-01, -4.5D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 10.022808 7 C s 250 -6.493128 9 C s 283 5.995116 10 C s 279 -5.861756 10 C s 227 5.747194 8 C py 76 5.702713 3 C s 284 5.540168 10 C px 140 -5.426356 5 C py 167 -5.202003 6 C s 168 -4.961308 6 C px Vector 176 Occ=0.000000D+00 E= 1.187187D+00 MO Center= 9.3D-01, 1.3D+00, -3.5D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 15.159313 7 C s 225 -10.101998 8 C s 279 -9.331068 10 C s 164 -8.388146 6 C px 134 -7.396180 5 C s 80 7.128433 3 C s 196 -6.436753 7 C s 168 6.082871 6 C px 163 -5.859171 6 C s 135 5.737894 5 C px Vector 177 Occ=0.000000D+00 E= 1.209735D+00 MO Center= 1.1D+00, 1.1D-01, -9.8D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 8.595736 5 C s 223 -6.347926 8 C py 227 6.313701 8 C py 167 -6.150914 6 C s 254 5.992264 9 C s 192 5.696590 7 C s 80 -5.369876 3 C s 51 5.175922 2 C s 138 -4.581432 5 C s 197 -4.470987 7 C px Vector 178 Occ=0.000000D+00 E= 1.216891D+00 MO Center= 1.1D-01, 4.0D-01, 1.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 6.877795 7 C s 47 -6.220716 2 C s 167 -6.212748 6 C s 251 -4.776983 9 C px 51 4.696270 2 C s 163 -4.699225 6 C s 255 4.560662 9 C px 168 -4.479808 6 C px 227 4.341880 8 C py 105 4.093783 4 O s Vector 179 Occ=0.000000D+00 E= 1.234573D+00 MO Center= 2.5D-01, 5.1D-01, 1.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 21.422657 3 C s 51 -13.857642 2 C s 134 -11.421480 5 C s 135 11.197254 5 C px 225 10.884574 8 C s 163 -9.945151 6 C s 168 -9.709955 6 C px 77 9.005611 3 C px 221 6.335219 8 C s 165 5.959049 6 C py Vector 180 Occ=0.000000D+00 E= 1.254741D+00 MO Center= 5.7D-02, 1.6D-01, 2.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 5.591438 7 C s 221 5.235058 8 C s 254 -5.026355 9 C s 51 4.520631 2 C s 192 -4.151075 7 C s 82 4.061956 3 C py 140 -3.915809 5 C py 167 -3.772118 6 C s 168 -3.686764 6 C px 81 3.627988 3 C px Vector 181 Occ=0.000000D+00 E= 1.258994D+00 MO Center= -5.3D-01, 8.2D-02, 5.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 6.923230 2 C s 78 5.931656 3 C py 136 -5.709017 5 C py 250 -4.973288 9 C s 163 4.922921 6 C s 280 4.138205 10 C px 51 3.899965 2 C s 76 3.376838 3 C s 109 -3.272008 4 O s 80 -3.163813 3 C s Vector 182 Occ=0.000000D+00 E= 1.276986D+00 MO Center= 1.1D-01, 1.5D-01, 3.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 7.372565 2 C s 134 -5.116848 5 C s 135 4.993680 5 C px 80 4.751294 3 C s 138 4.500490 5 C s 279 -4.269280 10 C s 77 3.878210 3 C px 192 -3.713637 7 C s 76 3.655934 3 C s 6 -3.185461 1 Cl s Vector 183 Occ=0.000000D+00 E= 1.289293D+00 MO Center= 1.3D+00, 2.3D-01, -2.4D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 7.976813 9 C s 134 -6.319245 5 C s 254 -4.665340 9 C s 280 -4.359167 10 C px 196 4.173971 7 C s 225 -3.176546 8 C s 251 -3.003046 9 C px 51 2.941691 2 C s 136 2.903391 5 C py 77 2.494692 3 C px Vector 184 Occ=0.000000D+00 E= 1.305429D+00 MO Center= 7.6D-01, 4.9D-01, -3.0D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 11.930126 5 C s 163 -10.684862 6 C s 76 8.690021 3 C s 105 -8.727532 4 O s 279 -7.836412 10 C s 168 -5.352986 6 C px 280 -5.134442 10 C px 196 4.518888 7 C s 250 4.516191 9 C s 135 4.474990 5 C px Vector 185 Occ=0.000000D+00 E= 1.320793D+00 MO Center= 1.0D+00, 9.1D-02, -5.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 9.044870 8 C s 196 -6.405212 7 C s 279 6.230616 10 C s 283 -6.030236 10 C s 250 -5.955262 9 C s 280 5.946965 10 C px 284 -5.391776 10 C px 251 4.519176 9 C px 256 -4.492267 9 C py 255 -3.836792 9 C px Vector 186 Occ=0.000000D+00 E= 1.323408D+00 MO Center= 4.7D-01, 1.2D-01, 2.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 12.394774 9 C s 279 -11.771279 10 C s 80 -9.360690 3 C s 134 9.205960 5 C s 221 6.879025 8 C s 139 -6.705431 5 C px 284 -5.783424 10 C px 192 -5.430026 7 C s 81 -5.140395 3 C px 163 4.847383 6 C s Vector 187 Occ=0.000000D+00 E= 1.335860D+00 MO Center= 1.0D+00, 2.5D-01, 3.8D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 13.959267 10 C s 134 -12.545515 5 C s 250 -9.356630 9 C s 225 8.213362 8 C s 283 -6.845335 10 C s 51 5.855177 2 C s 256 -5.453409 9 C py 251 4.807387 9 C px 105 4.417627 4 O s 47 -4.210038 2 C s Vector 188 Occ=0.000000D+00 E= 1.345380D+00 MO Center= 1.4D+00, 6.8D-01, -2.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 10.789614 10 C s 196 8.286371 7 C s 138 -5.765937 5 C s 80 -5.701649 3 C s 192 -5.195879 7 C s 251 5.091933 9 C px 76 4.917997 3 C s 139 -3.704053 5 C px 223 3.606072 8 C py 280 3.538247 10 C px Vector 189 Occ=0.000000D+00 E= 1.355437D+00 MO Center= 1.4D+00, 6.1D-01, -1.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 15.316730 9 C s 192 -9.339491 7 C s 223 5.035268 8 C py 225 4.292846 8 C s 76 -3.815818 3 C s 280 -3.680036 10 C px 227 -3.625225 8 C py 284 -3.616952 10 C px 283 -3.369115 10 C s 194 3.283435 7 C py Vector 190 Occ=0.000000D+00 E= 1.363277D+00 MO Center= 8.8D-01, -4.0D-01, -3.0D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 13.743976 10 C s 80 -8.579399 3 C s 225 8.226600 8 C s 250 -7.040217 9 C s 254 6.476879 9 C s 192 5.903211 7 C s 105 -5.568752 4 O s 284 -5.300129 10 C px 283 -4.998536 10 C s 47 4.052071 2 C s Vector 191 Occ=0.000000D+00 E= 1.367414D+00 MO Center= 6.9D-01, 4.0D-01, 1.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 13.544555 5 C s 76 -10.877724 3 C s 163 -5.244325 6 C s 192 -4.987498 7 C s 164 3.470951 6 C px 165 2.947737 6 C py 72 2.712399 3 C s 130 -2.700561 5 C s 136 2.554351 5 C py 193 2.341924 7 C px Vector 192 Occ=0.000000D+00 E= 1.374441D+00 MO Center= 1.5D+00, 3.3D-01, -1.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 12.134714 9 C s 221 -11.945124 8 C s 163 11.336753 6 C s 252 7.999136 9 C py 80 -7.800108 3 C s 255 -7.587571 9 C px 136 -7.081934 5 C py 139 -6.602899 5 C px 227 -6.619904 8 C py 279 -6.468745 10 C s Vector 193 Occ=0.000000D+00 E= 1.386071D+00 MO Center= 1.7D+00, 7.2D-01, -2.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 13.790195 9 C s 134 -10.205563 5 C s 139 9.109524 5 C px 80 8.093404 3 C s 225 6.547897 8 C s 254 -6.520690 9 C s 167 -6.000068 6 C s 221 -5.556136 8 C s 138 5.336494 5 C s 280 -5.266832 10 C px Vector 194 Occ=0.000000D+00 E= 1.389679D+00 MO Center= 1.8D+00, 5.6D-01, -2.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 12.165666 5 C s 192 -8.400075 7 C s 136 -5.958272 5 C py 51 -5.305354 2 C s 280 4.992818 10 C px 223 4.771513 8 C py 281 -4.613339 10 C py 225 -4.420485 8 C s 167 4.355906 6 C s 194 3.948269 7 C py Vector 195 Occ=0.000000D+00 E= 1.415112D+00 MO Center= 3.7D-01, 4.7D-01, 2.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 14.196904 5 C py 192 -8.936665 7 C s 225 -8.885431 8 C s 255 7.891786 9 C px 284 7.837065 10 C px 283 7.608496 10 C s 105 7.460386 4 O s 196 6.963142 7 C s 164 6.892282 6 C px 280 -6.770413 10 C px Vector 196 Occ=0.000000D+00 E= 1.426446D+00 MO Center= 8.8D-01, 3.5D-02, 7.2D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 6.066308 8 C s 250 -6.015045 9 C s 279 5.736778 10 C s 192 -4.462989 7 C s 51 -3.985265 2 C s 252 -3.197574 9 C py 281 2.406262 10 C py 196 -2.393151 7 C s 163 2.142297 6 C s 254 2.095805 9 C s Vector 197 Occ=0.000000D+00 E= 1.436582D+00 MO Center= 1.6D+00, 2.1D-01, -2.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 13.869054 8 C s 254 11.912328 9 C s 80 -9.586490 3 C s 169 -6.878505 6 C py 139 -6.788100 5 C px 138 -6.521373 5 C s 227 5.997655 8 C py 283 5.538116 10 C s 197 -5.038229 7 C px 225 -5.036824 8 C s Vector 198 Occ=0.000000D+00 E= 1.466044D+00 MO Center= -2.8D-01, -3.1D-01, 5.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 15.934768 2 C s 196 6.976389 7 C s 250 -6.065645 9 C s 283 -5.283059 10 C s 13 -5.069827 1 Cl s 256 -4.055864 9 C py 105 -4.001476 4 O s 254 -3.986345 9 C s 280 3.990922 10 C px 134 -3.919997 5 C s Vector 199 Occ=0.000000D+00 E= 1.474107D+00 MO Center= 1.1D+00, 9.6D-01, -4.9D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 -16.737170 7 C s 163 16.169654 6 C s 221 9.328581 8 C s 134 -8.448588 5 C s 136 -8.469229 5 C py 168 8.229355 6 C px 250 -7.736598 9 C s 165 -6.658179 6 C py 196 -6.229299 7 C s 225 -6.227550 8 C s Vector 200 Occ=0.000000D+00 E= 1.488418D+00 MO Center= 4.7D-01, 1.3D-01, 1.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 17.485013 10 C s 134 -14.831875 5 C s 192 -11.780150 7 C s 221 11.443493 8 C s 250 -11.335214 9 C s 136 10.208029 5 C py 281 8.991262 10 C py 163 7.141744 6 C s 252 -5.484623 9 C py 135 -5.173264 5 C px Vector 201 Occ=0.000000D+00 E= 1.522214D+00 MO Center= 1.9D-02, -8.8D-03, 5.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 7.875071 7 C s 47 7.341587 2 C s 254 -7.321495 9 C s 221 6.915451 8 C s 168 -6.113015 6 C px 225 5.218227 8 C s 192 -4.976087 7 C s 139 4.194082 5 C px 135 3.821417 5 C px 140 -3.744087 5 C py Vector 202 Occ=0.000000D+00 E= 1.531822D+00 MO Center= 2.0D+00, 6.4D-01, -4.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 26.649531 7 C s 225 -22.419018 8 C s 51 14.652400 2 C s 138 -14.299241 5 C s 221 12.420392 8 C s 192 -11.305528 7 C s 279 -10.957959 10 C s 226 9.025385 8 C px 283 7.728280 10 C s 284 7.260217 10 C px Vector 203 Occ=0.000000D+00 E= 1.535060D+00 MO Center= 7.2D-01, 6.0D-01, 2.0D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 17.298797 5 C s 163 -15.155267 6 C s 279 -14.559846 10 C s 192 13.544093 7 C s 254 11.460364 9 C s 221 -10.906464 8 C s 80 -9.977160 3 C s 196 -8.216444 7 C s 284 -8.214580 10 C px 250 7.836025 9 C s Vector 204 Occ=0.000000D+00 E= 1.548425D+00 MO Center= 7.2D-02, -2.1D-01, 4.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 11.859502 2 C s 80 -11.796340 3 C s 254 11.707060 9 C s 163 -10.007153 6 C s 139 -8.232349 5 C px 138 -7.459760 5 C s 225 -6.962736 8 C s 76 -6.237685 3 C s 134 5.939753 5 C s 136 5.011248 5 C py Vector 205 Occ=0.000000D+00 E= 1.562764D+00 MO Center= 1.6D+00, -3.0D-01, -1.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 20.402825 8 C s 250 15.424460 9 C s 254 -14.824119 9 C s 279 -14.295500 10 C s 283 -12.417589 10 C s 256 -11.019811 9 C py 139 10.848804 5 C px 140 -9.372689 5 C py 167 -8.906842 6 C s 51 8.731982 2 C s Vector 206 Occ=0.000000D+00 E= 1.576788D+00 MO Center= -1.6D-01, -6.3D-01, 6.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 25.176508 2 C s 279 11.315066 10 C s 163 10.236020 6 C s 250 -9.530973 9 C s 196 -8.303901 7 C s 134 -8.116195 5 C s 139 5.472024 5 C px 80 -5.316133 3 C s 192 -5.290821 7 C s 81 5.103608 3 C px Vector 207 Occ=0.000000D+00 E= 1.588806D+00 MO Center= -4.5D-02, 7.3D-01, 2.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 -9.539062 7 C s 51 9.014050 2 C s 76 -8.486022 3 C s 47 6.780198 2 C s 134 6.777632 5 C s 139 6.122134 5 C px 138 5.431342 5 C s 168 4.816176 6 C px 284 -4.685497 10 C px 283 -4.576347 10 C s Vector 208 Occ=0.000000D+00 E= 1.623543D+00 MO Center= 7.2D-01, 4.4D-01, 1.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 5.429189 3 C s 138 4.495502 5 C s 196 -4.240613 7 C s 51 -3.466515 2 C s 76 3.187770 3 C s 135 3.172658 5 C px 285 -2.746847 10 C py 163 -2.699439 6 C s 254 -2.452309 9 C s 47 2.359531 2 C s Vector 209 Occ=0.000000D+00 E= 1.669779D+00 MO Center= -6.2D-01, 3.3D-01, 3.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -12.789649 2 C s 47 12.624415 2 C s 168 -9.995665 6 C px 80 6.984833 3 C s 225 6.697059 8 C s 227 6.717552 8 C py 255 6.493883 9 C px 135 6.067416 5 C px 140 -5.813925 5 C py 197 -5.834282 7 C px Vector 210 Occ=0.000000D+00 E= 1.684874D+00 MO Center= 1.6D+00, 1.4D+00, -2.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 168 10.292333 6 C px 227 -8.776622 8 C py 167 7.966090 6 C s 197 7.502913 7 C px 136 -6.423182 5 C py 134 -6.236054 5 C s 255 -5.680539 9 C px 223 5.423013 8 C py 284 -5.281240 10 C px 165 -5.249536 6 C py Vector 211 Occ=0.000000D+00 E= 1.716743D+00 MO Center= 1.6D+00, 2.7D-01, -2.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 10.775823 5 C s 250 6.957116 9 C s 279 -5.905778 10 C s 163 -5.596531 6 C s 76 -5.163619 3 C s 281 -4.864177 10 C py 330 3.992796 14 H s 221 -3.584538 8 C s 284 -3.244548 10 C px 351 -3.139976 16 H s Vector 212 Occ=0.000000D+00 E= 1.747334D+00 MO Center= 7.9D-01, 4.8D-02, -1.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.353162 1 Cl s 227 4.884455 8 C py 255 4.129629 9 C px 197 -3.868292 7 C px 279 -3.425841 10 C s 167 -3.384067 6 C s 283 3.225571 10 C s 169 -2.945997 6 C py 284 2.754071 10 C px 134 2.648406 5 C s Vector 213 Occ=0.000000D+00 E= 1.776357D+00 MO Center= -1.3D+00, -2.4D-01, 1.1D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.795405 1 Cl s 225 -5.060422 8 C s 13 -3.532392 1 Cl s 37 -3.515778 1 Cl dzz 47 -3.446475 2 C s 32 -3.342778 1 Cl dxx 35 -3.323454 1 Cl dyy 139 -3.264015 5 C px 51 -3.019978 2 C s 283 2.843620 10 C s Vector 214 Occ=0.000000D+00 E= 1.791357D+00 MO Center= 2.8D-01, 5.6D-01, 7.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 -4.036223 6 C s 51 3.801339 2 C s 227 3.425217 8 C py 197 -3.266377 7 C px 279 3.099671 10 C s 340 -3.067093 15 H s 284 2.837277 10 C px 320 2.844824 13 H s 255 2.754440 9 C px 169 -2.692864 6 C py Vector 215 Occ=0.000000D+00 E= 1.825200D+00 MO Center= -7.6D-01, -3.0D-01, 1.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.471338 1 Cl s 279 7.456996 10 C s 250 -4.789050 9 C s 136 4.371599 5 C py 281 3.156101 10 C py 35 -2.941769 1 Cl dyy 32 -2.871520 1 Cl dxx 13 -2.855060 1 Cl s 37 -2.854878 1 Cl dzz 47 -2.793903 2 C s Vector 216 Occ=0.000000D+00 E= 1.903171D+00 MO Center= -9.7D-01, 5.5D-01, 2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.646622 1 Cl s 47 -7.640328 2 C s 43 4.896956 2 C s 90 -3.807245 3 C dxx 105 3.607590 4 O s 13 -3.227113 1 Cl s 64 2.954527 2 C dyy 61 2.888732 2 C dxx 66 2.872672 2 C dzz 72 -2.811995 3 C s Vector 217 Occ=0.000000D+00 E= 1.977741D+00 MO Center= 2.4D+00, -1.6D-01, -4.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 -4.927679 8 C s 223 4.607946 8 C py 135 -3.955692 5 C px 251 3.749406 9 C px 136 -3.365456 5 C py 252 3.177253 9 C py 236 3.036739 8 C dxy 165 -2.914954 6 C py 163 2.815316 6 C s 280 2.798709 10 C px Vector 218 Occ=0.000000D+00 E= 1.997082D+00 MO Center= 2.0D+00, 4.2D-01, -3.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 5.401193 9 C s 279 -3.884036 10 C s 236 3.315117 8 C dxy 178 3.267045 6 C dxy 294 3.087280 10 C dxy 265 2.967789 9 C dxy 196 -2.847409 7 C s 207 2.804407 7 C dxy 192 -2.716294 7 C s 254 2.548246 9 C s Vector 219 Occ=0.000000D+00 E= 2.022941D+00 MO Center= 1.1D+00, 9.4D-01, -1.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 4.438214 2 C s 238 -4.422409 8 C dyy 135 3.985611 5 C px 207 -3.893267 7 C dxy 250 3.857234 9 C s 192 3.653818 7 C s 265 3.473735 9 C dxy 279 -3.341719 10 C s 164 -3.145474 6 C px 134 -2.996961 5 C s Vector 220 Occ=0.000000D+00 E= 2.042210D+00 MO Center= 2.7D-01, 6.0D-01, 7.7D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 265 4.600134 9 C dxy 238 -4.202880 8 C dyy 151 3.976290 5 C dyy 294 3.933865 10 C dxy 279 -3.629405 10 C s 136 -3.574001 5 C py 293 -3.493326 10 C dxx 130 3.290243 5 C s 264 3.155344 9 C dxx 275 -3.134273 10 C s Vector 221 Occ=0.000000D+00 E= 2.084146D+00 MO Center= 1.6D-01, 6.7D-01, 1.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 5.816297 3 C s 134 -5.266064 5 C s 275 -5.285315 10 C s 151 4.663392 5 C dyy 177 -4.325418 6 C dxx 149 -4.014257 5 C dxy 130 3.947566 5 C s 296 -3.452606 10 C dyy 196 -3.430387 7 C s 188 3.232168 7 C s Vector 222 Occ=0.000000D+00 E= 2.142286D+00 MO Center= -1.1D-01, 4.1D-01, 1.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 350 4.753131 16 H s 149 4.448054 5 C dxy 91 4.184903 3 C dxy 246 3.933564 9 C s 296 -3.906932 10 C dyy 293 -3.867913 10 C dxx 148 3.564853 5 C dxx 275 -3.434777 10 C s 76 3.416980 3 C s 267 3.394622 9 C dyy Vector 223 Occ=0.000000D+00 E= 2.244513D+00 MO Center= 6.8D-01, 2.9D-01, -1.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 294 6.262462 10 C dxy 350 -6.134671 16 H s 178 -5.361468 6 C dxy 148 -5.271198 5 C dxx 254 -4.679227 9 C s 320 -4.623368 13 H s 296 4.496737 10 C dyy 284 4.350865 10 C px 151 4.069093 5 C dyy 225 -3.924001 8 C s Vector 224 Occ=0.000000D+00 E= 2.294836D+00 MO Center= -1.6D+00, -1.3D+00, -1.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 4.127278 15 H s 250 3.977481 9 C s 265 3.850322 9 C dxy 267 -3.176361 9 C dyy 279 -3.077463 10 C s 330 -2.979763 14 H s 235 2.886573 8 C dxx 196 2.596081 7 C s 246 -2.598729 9 C s 163 2.519394 6 C s Vector 225 Occ=0.000000D+00 E= 2.319145D+00 MO Center= 7.1D-01, -6.8D-02, -2.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 9.732665 15 H s 265 9.042677 9 C dxy 350 -7.984166 16 H s 294 7.422335 10 C dxy 267 -7.330655 9 C dyy 296 6.361034 10 C dyy 250 5.917735 9 C s 330 -5.857869 14 H s 246 -5.765437 9 C s 235 5.718778 8 C dxx Vector 226 Occ=0.000000D+00 E= 2.329797D+00 MO Center= -2.1D+00, -1.6D+00, -2.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 294 3.200950 10 C dxy 265 2.994714 9 C dxy 47 2.709559 2 C s 350 -2.472193 16 H s 340 2.416400 15 H s 196 2.263907 7 C s 140 -2.078553 5 C py 51 -1.792482 2 C s 255 1.766053 9 C px 283 1.731803 10 C s Vector 227 Occ=0.000000D+00 E= 2.389092D+00 MO Center= -2.2D+00, -1.5D+00, -2.9D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 -5.442660 3 C s 51 5.146732 2 C s 134 3.682099 5 C s 225 -3.271668 8 C s 81 2.489788 3 C px 168 1.913418 6 C px 82 1.890561 3 C py 47 1.878522 2 C s 139 1.655663 5 C px 196 -1.618077 7 C s Vector 228 Occ=0.000000D+00 E= 2.424762D+00 MO Center= -2.2D+00, -1.6D+00, -8.6D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 7.042683 3 C s 284 6.700372 10 C px 225 -4.613053 8 C s 283 4.623848 10 C s 254 -4.587701 9 C s 168 -4.433864 6 C px 255 4.176436 9 C px 196 4.004665 7 C s 279 3.913961 10 C s 47 -3.844154 2 C s Vector 229 Occ=0.000000D+00 E= 2.439647D+00 MO Center= -2.1D+00, -1.6D+00, -5.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 -1.691058 2 C pz 47 1.588726 2 C s 105 1.405595 4 O s 151 1.308732 5 C dyy 250 -1.312295 9 C s 20 -1.275277 1 Cl px 21 -1.167861 1 Cl py 265 1.148491 9 C dxy 93 -1.141250 3 C dyy 130 1.130703 5 C s Vector 230 Occ=0.000000D+00 E= 2.492207D+00 MO Center= -1.2D+00, 2.5D-01, 3.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 6.609576 2 C s 149 -4.835446 5 C dxy 279 4.295375 10 C s 250 -4.245406 9 C s 91 -4.035792 3 C dxy 296 -3.592675 10 C dyy 81 3.422509 3 C px 350 3.384773 16 H s 275 -3.229420 10 C s 340 -3.204344 15 H s Vector 231 Occ=0.000000D+00 E= 2.519548D+00 MO Center= -2.0D+00, -1.2D+00, 1.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 6.446230 3 C s 105 5.171267 4 O s 51 -5.102740 2 C s 284 3.949861 10 C px 254 -3.547590 9 C s 78 -3.387015 3 C py 255 3.369887 9 C px 134 -3.154920 5 C s 285 -2.843743 10 C py 47 -2.769305 2 C s Vector 232 Occ=0.000000D+00 E= 2.538214D+00 MO Center= -1.8D+00, -1.0D+00, 4.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 5.148630 7 C s 279 3.847579 10 C s 138 -3.269677 5 C s 134 -2.888042 5 C s 91 -2.810607 3 C dxy 149 -2.800014 5 C dxy 168 -2.779126 6 C px 136 2.752466 5 C py 296 -2.503510 10 C dyy 350 2.485103 16 H s Vector 233 Occ=0.000000D+00 E= 2.578823D+00 MO Center= -1.7D+00, 5.3D-01, 2.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 10.070878 4 O s 78 -5.456993 3 C py 134 -4.565458 5 C s 107 -4.221878 4 O py 47 -4.006360 2 C s 109 3.555382 4 O s 91 3.292078 3 C dxy 77 3.244591 3 C px 51 -3.145406 2 C s 139 -3.122257 5 C px Vector 234 Occ=0.000000D+00 E= 2.653634D+00 MO Center= 1.5D+00, 3.6D-01, -2.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.968815 3 C s 6 -1.562054 1 Cl s 105 1.414149 4 O s 284 1.366117 10 C px 225 -1.295422 8 C s 254 -1.285715 9 C s 340 1.061016 15 H s 134 -0.999492 5 C s 78 -0.960173 3 C py 48 -0.853702 2 C px Vector 235 Occ=0.000000D+00 E= 2.682933D+00 MO Center= -1.6D+00, -1.2D+00, 1.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.739830 1 Cl s 51 -4.458296 2 C s 196 -2.682204 7 C s 138 2.588229 5 C s 225 2.522171 8 C s 47 -2.507728 2 C s 105 -2.308057 4 O s 134 2.235990 5 C s 279 -2.168495 10 C s 80 2.080574 3 C s Vector 236 Occ=0.000000D+00 E= 2.770994D+00 MO Center= 2.5D-02, 8.9D-02, 2.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 3.956395 3 C s 47 2.790337 2 C s 196 -2.521637 7 C s 285 -2.433384 10 C py 300 -2.380465 11 H s 256 2.170229 9 C py 284 2.118964 10 C px 255 1.920394 9 C px 227 1.853067 8 C py 283 1.830866 10 C s Vector 237 Occ=0.000000D+00 E= 2.806037D+00 MO Center= 2.0D+00, 6.7D-01, -3.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.865191 2 C s 279 -1.486801 10 C s 80 -1.202058 3 C s 220 -1.190232 8 C pz 76 1.154047 3 C s 135 1.029619 5 C px 82 0.919232 3 C py 250 0.902352 9 C s 216 0.893374 8 C pz 285 0.892464 10 C py Vector 238 Occ=0.000000D+00 E= 2.814549D+00 MO Center= 2.1D+00, 2.8D-01, -3.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 4.597778 2 C s 139 2.366116 5 C px 254 -1.995286 9 C s 82 1.896557 3 C py 81 1.765073 3 C px 168 1.618321 6 C px 283 -1.543940 10 C s 227 -1.317010 8 C py 83 -1.234603 3 C pz 279 -1.170921 10 C s Vector 239 Occ=0.000000D+00 E= 2.848741D+00 MO Center= 1.0D+00, -4.1D-01, 4.0D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 4.891980 9 C s 340 4.083377 15 H s 80 -3.292155 3 C s 51 3.137553 2 C s 134 2.903475 5 C s 310 2.644717 12 H s 77 -2.575388 3 C px 135 -2.576683 5 C px 284 -2.228552 10 C px 252 2.098661 9 C py Vector 240 Occ=0.000000D+00 E= 2.861270D+00 MO Center= 1.4D+00, 2.7D-01, -1.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 6.052360 2 C s 254 -3.073133 9 C s 139 2.594939 5 C px 310 2.248318 12 H s 330 -2.139471 14 H s 167 -1.897712 6 C s 340 -1.885479 15 H s 196 1.605864 7 C s 81 1.590678 3 C px 82 1.461834 3 C py Vector 241 Occ=0.000000D+00 E= 2.885513D+00 MO Center= 2.2D-01, 2.2D-01, 2.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.524773 12 H s 51 -1.897499 2 C s 43 -1.732266 2 C s 48 1.648309 2 C px 81 -1.461013 3 C px 196 1.458864 7 C s 168 -1.363834 6 C px 80 -1.226557 3 C s 61 -1.191427 2 C dxx 139 -1.131073 5 C px Vector 242 Occ=0.000000D+00 E= 2.920170D+00 MO Center= 3.6D-01, -2.1D-01, 3.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.672222 11 H s 47 -3.261814 2 C s 76 2.666261 3 C s 279 -2.308352 10 C s 135 2.225160 5 C px 350 -2.222354 16 H s 163 -2.202574 6 C s 78 -1.979248 3 C py 48 -1.878957 2 C px 250 1.817593 9 C s Vector 243 Occ=0.000000D+00 E= 2.944283D+00 MO Center= -6.4D-01, 4.8D-02, 5.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 3.360074 2 C s 76 -2.856691 3 C s 51 -2.787015 2 C s 310 -2.313731 12 H s 78 2.281248 3 C py 300 -2.073915 11 H s 279 -1.925623 10 C s 134 1.793153 5 C s 196 1.520242 7 C s 250 1.329034 9 C s Vector 244 Occ=0.000000D+00 E= 2.975521D+00 MO Center= 7.4D-01, 1.4D+00, 1.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 5.358315 13 H s 163 5.054923 6 C s 159 -3.597434 6 C s 165 -3.448330 6 C py 350 -3.382092 16 H s 196 2.854920 7 C s 250 2.775710 9 C s 164 2.715223 6 C px 180 -2.424866 6 C dyy 105 2.353387 4 O s Vector 245 Occ=0.000000D+00 E= 2.997836D+00 MO Center= 1.4D+00, 2.0D-01, -1.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 3.687448 5 C s 51 3.415425 2 C s 225 3.369253 8 C s 330 3.140082 14 H s 76 -3.095396 3 C s 283 -3.066368 10 C s 47 2.993268 2 C s 281 -2.856629 10 C py 222 -2.711041 8 C px 80 -2.223828 3 C s Vector 246 Occ=0.000000D+00 E= 3.047370D+00 MO Center= 1.3D+00, -5.4D-02, -1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 -4.196472 6 C s 51 3.974877 2 C s 196 3.832577 7 C s 254 -3.761681 9 C s 168 -3.574473 6 C px 135 3.507295 5 C px 284 3.471685 10 C px 47 3.420998 2 C s 221 3.411557 8 C s 139 3.392987 5 C px Vector 247 Occ=0.000000D+00 E= 3.075853D+00 MO Center= 5.5D-01, 3.3D-01, 5.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 3.903412 3 C s 225 2.036689 8 C s 51 -1.844512 2 C s 284 -1.843745 10 C px 81 -1.798664 3 C px 167 1.586845 6 C s 149 1.508003 5 C dxy 250 1.505176 9 C s 283 -1.380771 10 C s 350 -1.287072 16 H s Vector 248 Occ=0.000000D+00 E= 3.093724D+00 MO Center= 1.1D+00, 3.1D-01, -7.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.757035 2 C s 47 1.995028 2 C s 300 -1.438004 11 H s 221 1.339951 8 C s 284 -1.212748 10 C px 109 -1.041753 4 O s 222 -1.004135 8 C px 136 -0.970587 5 C py 105 0.939618 4 O s 340 -0.922579 15 H s Vector 249 Occ=0.000000D+00 E= 3.114723D+00 MO Center= 7.1D-01, 6.3D-01, 2.2D-03, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 3.396809 6 C s 168 3.019667 6 C px 196 -2.909955 7 C s 254 2.898103 9 C s 105 -2.512696 4 O s 284 -2.283181 10 C px 350 -2.243407 16 H s 140 2.202704 5 C py 221 2.146915 8 C s 296 2.018963 10 C dyy Vector 250 Occ=0.000000D+00 E= 3.119195D+00 MO Center= 1.7D+00, 6.2D-01, -2.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 168 2.191498 6 C px 196 -2.176225 7 C s 51 2.116322 2 C s 254 1.568278 9 C s 284 -1.287063 10 C px 140 1.261439 5 C py 221 1.239893 8 C s 300 -1.158683 11 H s 197 1.142881 7 C px 167 1.114651 6 C s Vector 251 Occ=0.000000D+00 E= 3.146624D+00 MO Center= -5.8D-02, 8.6D-01, 1.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 6.033226 4 O s 80 3.241183 3 C s 167 -3.160290 6 C s 254 -2.963727 9 C s 140 -2.639282 5 C py 168 -2.600417 6 C px 279 2.380092 10 C s 255 2.272259 9 C px 109 -2.253364 4 O s 227 2.171597 8 C py Vector 252 Occ=0.000000D+00 E= 3.183965D+00 MO Center= 5.2D-01, 6.7D-01, 5.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 7.490299 4 O s 80 5.522844 3 C s 225 -3.885281 8 C s 47 -3.596511 2 C s 250 3.146271 9 C s 284 3.014210 10 C px 78 -2.503535 3 C py 283 2.173030 10 C s 134 -2.145867 5 C s 136 2.096119 5 C py Vector 253 Occ=0.000000D+00 E= 3.204555D+00 MO Center= 1.6D-01, 2.6D-01, 2.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 5.521742 2 C s 221 -3.974906 8 C s 105 3.954401 4 O s 279 -3.444688 10 C s 139 3.353368 5 C px 80 3.073757 3 C s 254 -3.062964 9 C s 250 2.815482 9 C s 134 2.671797 5 C s 310 2.591932 12 H s Vector 254 Occ=0.000000D+00 E= 3.204965D+00 MO Center= 7.0D-01, 3.2D-01, 1.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 3.525156 5 C s 310 -2.191861 12 H s 192 -2.096986 7 C s 225 -1.713214 8 C s 168 1.485606 6 C px 105 1.467513 4 O s 279 -1.443659 10 C s 281 -1.409869 10 C py 188 1.396646 7 C s 238 -1.321926 8 C dyy Vector 255 Occ=0.000000D+00 E= 3.230690D+00 MO Center= 1.2D+00, 2.8D-01, -5.1D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 7.252530 5 C s 279 -6.163543 10 C s 221 -5.884718 8 C s 250 5.864893 9 C s 225 5.128958 8 C s 163 -4.589729 6 C s 281 -4.369366 10 C py 283 -3.496167 10 C s 252 3.439619 9 C py 135 3.368086 5 C px Vector 256 Occ=0.000000D+00 E= 3.262438D+00 MO Center= 1.1D+00, 7.2D-01, -7.4D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 5.129745 9 C s 105 -3.145546 4 O s 47 2.962616 2 C s 78 2.307148 3 C py 164 2.285890 6 C px 320 2.175846 13 H s 196 1.967068 7 C s 91 -1.874965 3 C dxy 280 -1.877936 10 C px 169 -1.859688 6 C py Vector 257 Occ=0.000000D+00 E= 3.295988D+00 MO Center= 6.7D-01, 2.4D-02, 1.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 2.757311 5 C s 300 -2.658932 11 H s 225 1.881493 8 C s 105 -1.859782 4 O s 43 1.842059 2 C s 47 -1.681769 2 C s 283 -1.449245 10 C s 281 -1.414860 10 C py 62 -1.331878 2 C dxy 135 1.293802 5 C px Vector 258 Occ=0.000000D+00 E= 3.304784D+00 MO Center= 1.3D+00, 5.5D-01, -7.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 1.937594 11 H s 76 -1.557114 3 C s 43 -1.500664 2 C s 105 1.229095 4 O s 320 -1.206763 13 H s 47 1.197863 2 C s 310 1.110399 12 H s 61 -1.056928 2 C dxx 192 1.002471 7 C s 62 0.880513 2 C dxy Vector 259 Occ=0.000000D+00 E= 3.314949D+00 MO Center= 1.8D+00, -1.4D-01, -3.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 6.183420 9 C s 80 -2.597186 3 C s 139 -2.149274 5 C px 196 2.124044 7 C s 246 -2.090261 9 C s 76 -2.041991 3 C s 134 1.985898 5 C s 285 1.819707 10 C py 136 1.767016 5 C py 138 -1.753178 5 C s Vector 260 Occ=0.000000D+00 E= 3.333121D+00 MO Center= 9.4D-01, 2.8D-01, 6.6D-04, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 255 1.858071 9 C px 167 -1.706451 6 C s 139 1.626648 5 C px 51 1.600580 2 C s 135 1.561037 5 C px 80 1.539953 3 C s 226 -1.435052 8 C px 227 1.273145 8 C py 264 1.277033 9 C dxx 196 -1.264140 7 C s Vector 261 Occ=0.000000D+00 E= 3.336808D+00 MO Center= 1.2D+00, 4.3D-01, -6.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 2.435139 8 C s 134 -2.362969 5 C s 51 2.235527 2 C s 105 -1.618978 4 O s 47 1.585496 2 C s 340 -1.496123 15 H s 300 1.435528 11 H s 13 -1.228683 1 Cl s 225 -1.217338 8 C s 43 -1.171559 2 C s Vector 262 Occ=0.000000D+00 E= 3.356165D+00 MO Center= 1.3D+00, 2.0D-01, -9.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.298490 2 C s 134 -2.772404 5 C s 76 -2.529195 3 C s 250 2.429558 9 C s 47 2.334805 2 C s 330 -1.801618 14 H s 251 -1.745818 9 C px 80 -1.663420 3 C s 135 -1.608932 5 C px 164 1.560655 6 C px Vector 263 Occ=0.000000D+00 E= 3.364402D+00 MO Center= -1.9D-01, -2.7D-01, 4.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 3.364606 5 C s 250 2.761398 9 C s 51 -2.427178 2 C s 281 -2.010480 10 C py 135 1.973153 5 C px 221 -1.725341 8 C s 279 -1.728985 10 C s 49 -1.609672 2 C py 138 1.536006 5 C s 163 -1.522512 6 C s Vector 264 Occ=0.000000D+00 E= 3.388204D+00 MO Center= 5.3D-01, 2.9D-01, 1.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 3.852668 9 C s 279 -2.853823 10 C s 105 -2.692353 4 O s 163 -2.668902 6 C s 225 2.315610 8 C s 76 2.091998 3 C s 135 2.016819 5 C px 134 2.001616 5 C s 284 -1.808859 10 C px 80 -1.754700 3 C s Vector 265 Occ=0.000000D+00 E= 3.405734D+00 MO Center= 1.5D+00, 5.5D-01, -1.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 4.207315 6 C s 279 3.426750 10 C s 250 -3.193556 9 C s 138 -2.993563 5 C s 281 2.523361 10 C py 80 -2.486907 3 C s 254 2.418985 9 C s 139 -2.362688 5 C px 135 -2.158415 5 C px 225 -1.993710 8 C s Vector 266 Occ=0.000000D+00 E= 3.415256D+00 MO Center= -2.2D-01, 1.5D-01, 4.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 -2.883891 6 C s 76 2.824668 3 C s 225 2.640689 8 C s 284 -2.319016 10 C px 78 -2.148316 3 C py 80 -1.966847 3 C s 136 1.955183 5 C py 51 -1.749709 2 C s 134 -1.756200 5 C s 47 -1.737086 2 C s Vector 267 Occ=0.000000D+00 E= 3.441698D+00 MO Center= 1.2D-01, 4.2D-02, 2.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.406800 2 C s 134 2.846466 5 C s 78 2.213526 3 C py 76 -1.946427 3 C s 136 -1.693883 5 C py 192 -1.677057 7 C s 275 -1.617362 10 C s 62 1.354264 2 C dxy 264 1.196989 9 C dxx 254 -1.145267 9 C s Vector 268 Occ=0.000000D+00 E= 3.448978D+00 MO Center= 9.7D-01, 7.5D-02, -5.5D-04, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 4.139297 5 C s 221 -3.836028 8 C s 225 -3.777280 8 C s 256 2.674530 9 C py 252 2.618193 9 C py 76 -2.357336 3 C s 279 2.237407 10 C s 192 -2.128434 7 C s 149 -2.099937 5 C dxy 285 -2.091347 10 C py Vector 269 Occ=0.000000D+00 E= 3.467153D+00 MO Center= 9.8D-01, 1.7D-01, -4.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 10.160087 10 C s 134 -5.354097 5 C s 250 -5.016232 9 C s 275 -3.590389 10 C s 281 3.335375 10 C py 136 3.070037 5 C py 221 2.813493 8 C s 340 -2.661636 15 H s 246 2.473839 9 C s 252 -2.423380 9 C py Vector 270 Occ=0.000000D+00 E= 3.492554D+00 MO Center= 1.3D+00, 5.1D-01, -1.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 6.274604 8 C s 76 6.125873 3 C s 192 -5.115619 7 C s 168 -4.608673 6 C px 254 -4.557006 9 C s 136 3.673778 5 C py 196 3.626066 7 C s 252 -3.596721 9 C py 135 3.557751 5 C px 340 -3.559971 15 H s Vector 271 Occ=0.000000D+00 E= 3.506390D+00 MO Center= 4.8D-01, 5.7D-01, 1.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 2.017107 9 C s 221 -1.685052 8 C s 78 -1.615024 3 C py 227 -1.456971 8 C py 47 -1.408533 2 C s 284 -1.411705 10 C px 167 1.402933 6 C s 79 1.345605 3 C pz 310 1.317011 12 H s 49 -1.281840 2 C py Vector 272 Occ=0.000000D+00 E= 3.515228D+00 MO Center= 7.3D-01, 1.3D-01, 4.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 7.734149 10 C s 250 -6.539343 9 C s 221 4.358593 8 C s 134 -3.695199 5 C s 192 -3.307243 7 C s 136 3.117670 5 C py 105 2.699018 4 O s 281 2.491942 10 C py 252 -2.196511 9 C py 196 2.125018 7 C s Vector 273 Occ=0.000000D+00 E= 3.519895D+00 MO Center= 1.7D+00, 6.7D-01, -2.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 6.083540 5 C s 254 5.617702 9 C s 80 -5.156779 3 C s 139 -4.305795 5 C px 279 -4.118110 10 C s 192 3.544057 7 C s 138 -3.227227 5 C s 225 -3.163200 8 C s 163 -3.006194 6 C s 283 2.819475 10 C s Vector 274 Occ=0.000000D+00 E= 3.534512D+00 MO Center= -1.9D-01, -3.1D-01, 4.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 5.998001 9 C s 47 -4.972132 2 C s 279 -4.614054 10 C s 51 3.603302 2 C s 192 3.364912 7 C s 221 -2.837364 8 C s 78 -2.572673 3 C py 76 2.558004 3 C s 280 -2.529060 10 C px 163 -2.389061 6 C s Vector 275 Occ=0.000000D+00 E= 3.547504D+00 MO Center= 2.6D-01, 9.3D-02, 2.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 4.267031 3 C s 135 3.165379 5 C px 250 2.735868 9 C s 51 -2.500152 2 C s 134 -2.246562 5 C s 196 2.217424 7 C s 221 -2.218347 8 C s 47 2.205164 2 C s 254 -2.037263 9 C s 280 -1.954314 10 C px Vector 276 Occ=0.000000D+00 E= 3.578723D+00 MO Center= 1.4D+00, 1.4D-01, -1.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 6.246945 10 C s 47 -5.069995 2 C s 136 4.063143 5 C py 78 -3.955691 3 C py 134 -3.188249 5 C s 80 -2.650622 3 C s 105 2.562339 4 O s 51 1.995061 2 C s 138 -1.998963 5 C s 281 1.942221 10 C py Vector 277 Occ=0.000000D+00 E= 3.583220D+00 MO Center= 1.6D+00, 1.8D-01, -2.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 5.116975 10 C s 136 3.440844 5 C py 134 -2.694823 5 C s 105 1.909782 4 O s 163 -1.806228 6 C s 78 -1.719281 3 C py 254 -1.595246 9 C s 149 -1.475111 5 C dxy 80 1.423454 3 C s 77 1.291054 3 C px Vector 278 Occ=0.000000D+00 E= 3.600872D+00 MO Center= 6.1D-01, 2.3D-01, 1.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 4.692441 10 C s 136 3.268003 5 C py 254 2.305758 9 C s 47 -2.283199 2 C s 192 -2.170236 7 C s 80 -2.080028 3 C s 310 -1.934826 12 H s 164 1.759472 6 C px 139 -1.709674 5 C px 78 -1.557015 3 C py Vector 279 Occ=0.000000D+00 E= 3.615060D+00 MO Center= 1.2D+00, 6.3D-01, -1.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 4.858418 6 C s 192 -4.876717 7 C s 221 3.043327 8 C s 250 -2.269165 9 C s 136 -2.202383 5 C py 134 -1.779246 5 C s 222 -1.420270 8 C px 194 1.402208 7 C py 94 -1.282921 3 C dyz 165 -1.276837 6 C py Vector 280 Occ=0.000000D+00 E= 3.621618D+00 MO Center= 4.6D-01, 4.8D-01, 2.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 6.602316 10 C s 192 -4.409963 7 C s 250 -4.344075 9 C s 80 -3.946061 3 C s 51 3.727035 2 C s 138 -3.570798 5 C s 135 -3.152025 5 C px 221 2.776726 8 C s 254 2.517873 9 C s 164 2.418752 6 C px Vector 281 Occ=0.000000D+00 E= 3.642804D+00 MO Center= 1.6D+00, 1.1D+00, -2.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 7.634033 7 C s 221 -4.836648 8 C s 196 4.549892 7 C s 254 -3.143501 9 C s 51 3.059271 2 C s 194 -2.896046 7 C py 250 2.813585 9 C s 77 -2.723207 3 C px 222 2.670503 8 C px 76 -2.515195 3 C s Vector 282 Occ=0.000000D+00 E= 3.660048D+00 MO Center= 7.8D-01, 4.9D-01, 9.5D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 7.868770 7 C s 279 -7.152324 10 C s 221 -5.611432 8 C s 250 5.571431 9 C s 134 4.205662 5 C s 163 -3.577061 6 C s 252 2.630308 9 C py 222 2.607142 8 C px 281 -2.491183 10 C py 164 -2.450823 6 C px Vector 283 Occ=0.000000D+00 E= 3.671166D+00 MO Center= 9.6D-01, 5.6D-01, 2.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 9.461190 6 C s 192 -6.210138 7 C s 134 -5.384840 5 C s 136 -5.123417 5 C py 250 -4.732651 9 C s 221 4.156582 8 C s 165 -3.570099 6 C py 135 -2.940029 5 C px 254 2.773819 9 C s 280 2.632777 10 C px Vector 284 Occ=0.000000D+00 E= 3.691383D+00 MO Center= 1.5D+00, 3.4D-01, -2.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 7.136618 5 C s 192 6.110233 7 C s 221 -5.229223 8 C s 163 -4.745006 6 C s 279 -4.352645 10 C s 227 4.298783 8 C py 281 -3.401496 10 C py 223 -3.197668 8 C py 254 3.184546 9 C s 194 -2.875739 7 C py Vector 285 Occ=0.000000D+00 E= 3.709444D+00 MO Center= 1.2D+00, 5.6D-01, -1.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 11.685872 7 C s 279 -9.693689 10 C s 163 -9.307433 6 C s 221 -8.154616 8 C s 134 8.043843 5 C s 250 7.295363 9 C s 135 6.530708 5 C px 281 -4.556747 10 C py 194 -3.334320 7 C py 165 3.197787 6 C py Vector 286 Occ=0.000000D+00 E= 3.724409D+00 MO Center= 1.1D-01, 3.3D-01, 2.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 7.052414 2 C s 279 -6.477027 10 C s 192 5.996870 7 C s 225 -5.816599 8 C s 250 5.230327 9 C s 163 -3.594599 6 C s 221 -3.416098 8 C s 81 3.165084 3 C px 134 3.168594 5 C s 139 2.961929 5 C px Vector 287 Occ=0.000000D+00 E= 3.760755D+00 MO Center= 1.2D+00, 4.4D-01, -1.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 4.178602 3 C s 221 -4.072922 8 C s 135 4.025343 5 C px 254 -3.645501 9 C s 192 3.389315 7 C s 250 3.291030 9 C s 77 2.886216 3 C px 163 -2.692823 6 C s 279 -2.675915 10 C s 275 2.588153 10 C s Vector 288 Occ=0.000000D+00 E= 3.772517D+00 MO Center= 1.2D+00, 3.5D-01, -1.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 3.947848 8 C s 51 -3.577120 2 C s 135 -3.543278 5 C px 163 3.126238 6 C s 250 -2.940172 9 C s 254 2.920960 9 C s 76 -2.838511 3 C s 279 2.820839 10 C s 192 -2.756672 7 C s 196 -2.590735 7 C s Vector 289 Occ=0.000000D+00 E= 3.797449D+00 MO Center= 7.6D-01, 4.2D-01, 6.0D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 5.536826 7 C s 163 -3.775505 6 C s 76 3.213701 3 C s 254 -3.115076 9 C s 192 2.888664 7 C s 340 2.381742 15 H s 47 -2.348674 2 C s 236 -2.297857 8 C dxy 225 -2.220835 8 C s 227 -2.033152 8 C py Vector 290 Occ=0.000000D+00 E= 3.848225D+00 MO Center= 5.6D-01, 3.2D-01, 8.8D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.520266 10 C dyy 350 -4.090626 16 H s 135 -3.986966 5 C px 51 -3.155960 2 C s 225 -3.117745 8 C s 149 2.992377 5 C dxy 91 2.736125 3 C dxy 340 2.501018 15 H s 265 2.474720 9 C dxy 167 2.293112 6 C s Vector 291 Occ=0.000000D+00 E= 3.870469D+00 MO Center= 2.6D-01, 3.3D-01, 2.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 -4.639988 7 C s 225 -4.644698 8 C s 265 -4.596101 9 C dxy 168 4.352350 6 C px 294 -4.167889 10 C dxy 350 3.897283 16 H s 279 3.712447 10 C s 340 -3.723873 15 H s 135 -3.424436 5 C px 149 -3.163087 5 C dxy Vector 292 Occ=0.000000D+00 E= 3.930502D+00 MO Center= -2.9D-01, -9.4D-01, 7.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 2.096930 4 O s 77 2.074057 3 C px 167 -1.963988 6 C s 255 1.657125 9 C px 254 -1.640771 9 C s 284 1.611772 10 C px 80 1.572335 3 C s 139 1.547212 5 C px 135 1.457740 5 C px 140 -1.386140 5 C py Vector 293 Occ=0.000000D+00 E= 3.957641D+00 MO Center= 2.0D+00, 4.5D-02, -3.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 3.858320 3 C s 192 3.446474 7 C s 294 -3.101981 10 C dxy 284 2.842232 10 C px 283 2.481300 10 C s 51 -2.415039 2 C s 149 2.351798 5 C dxy 163 -2.304959 6 C s 227 2.282179 8 C py 255 2.191821 9 C px Vector 294 Occ=0.000000D+00 E= 3.971129D+00 MO Center= 1.3D+00, 1.9D-01, -5.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 168 4.062986 6 C px 227 -3.953259 8 C py 136 -3.289414 5 C py 283 -3.247236 10 C s 197 3.231054 7 C px 255 -3.094039 9 C px 51 3.031824 2 C s 281 -2.849479 10 C py 284 -2.817894 10 C px 167 2.509318 6 C s Vector 295 Occ=0.000000D+00 E= 3.973813D+00 MO Center= 1.4D+00, 1.5D-01, -5.0D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 294 -3.415548 10 C dxy 192 3.143920 7 C s 265 -3.129975 9 C dxy 254 2.293118 9 C s 178 2.026673 6 C dxy 134 2.001001 5 C s 221 -2.005635 8 C s 196 -1.932287 7 C s 238 1.926247 8 C dyy 149 1.822464 5 C dxy Vector 296 Occ=0.000000D+00 E= 4.007175D+00 MO Center= 1.4D+00, 8.9D-01, -4.9D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 2.829327 9 C s 80 -2.483692 3 C s 139 -1.799591 5 C px 225 -1.465003 8 C s 135 -1.428263 5 C px 138 -1.374341 5 C s 76 -1.305544 3 C s 77 -1.210020 3 C px 140 1.181063 5 C py 134 1.126347 5 C s Vector 297 Occ=0.000000D+00 E= 4.009958D+00 MO Center= 2.1D+00, 8.0D-01, -3.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 2.436746 7 C s 134 2.303319 5 C s 163 -1.868866 6 C s 279 -1.635443 10 C s 221 -1.475980 8 C s 250 1.107438 9 C s 76 -1.063520 3 C s 51 1.056672 2 C s 188 -0.853599 7 C s 165 0.832769 6 C py Vector 298 Occ=0.000000D+00 E= 4.025511D+00 MO Center= 7.8D-02, -7.6D-01, 5.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 4.368575 3 C s 134 -3.917978 5 C s 254 -3.868750 9 C s 76 3.831344 3 C s 51 -3.167779 2 C s 138 1.978582 5 C s 284 1.931098 10 C px 139 1.674788 5 C px 140 -1.535675 5 C py 72 -1.463822 3 C s Vector 299 Occ=0.000000D+00 E= 4.054571D+00 MO Center= -2.9D-01, -1.9D-01, 6.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 8.398436 5 C s 279 -6.250801 10 C s 76 -3.913604 3 C s 163 -3.457250 6 C s 51 2.910791 2 C s 275 2.426007 10 C s 281 -2.313150 10 C py 130 -2.193280 5 C s 250 2.047378 9 C s 192 1.979844 7 C s Vector 300 Occ=0.000000D+00 E= 4.078042D+00 MO Center= 1.7D+00, 6.1D-01, -2.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 5.190051 8 C s 235 -4.040105 8 C dxx 330 4.003607 14 H s 217 -3.865329 8 C s 196 3.427386 7 C s 51 -3.081731 2 C s 250 -3.090348 9 C s 267 2.901395 9 C dyy 163 2.813475 6 C s 225 -2.751201 8 C s Vector 301 Occ=0.000000D+00 E= 4.095652D+00 MO Center= 1.1D+00, 3.5D-01, 1.2D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 4.843896 6 C s 51 2.889760 2 C s 320 2.870835 13 H s 250 -2.755380 9 C s 159 -2.528793 6 C s 180 -2.503099 6 C dyy 265 -2.459711 9 C dxy 178 2.438417 6 C dxy 149 2.382890 5 C dxy 254 -2.214160 9 C s Vector 302 Occ=0.000000D+00 E= 4.097778D+00 MO Center= -5.9D-01, -4.5D-02, 7.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 -4.738440 10 C s 192 4.512972 7 C s 221 -3.400529 8 C s 51 -3.049705 2 C s 275 2.954378 10 C s 149 2.723613 5 C dxy 225 2.693708 8 C s 168 -2.512988 6 C px 134 2.346739 5 C s 250 2.340781 9 C s Vector 303 Occ=0.000000D+00 E= 4.105539D+00 MO Center= -4.9D-01, -5.9D-01, 9.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 -2.511847 8 C s 340 2.415976 15 H s 76 2.344698 3 C s 192 2.327511 7 C s 225 2.102539 8 C s 246 -1.986861 9 C s 250 1.983303 9 C s 267 -1.922833 9 C dyy 217 1.558297 8 C s 254 -1.512355 9 C s Vector 304 Occ=0.000000D+00 E= 4.125264D+00 MO Center= 7.9D-01, -1.8D-02, 6.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 3.091999 13 H s 148 2.689337 5 C dxx 265 2.661206 9 C dxy 76 -2.544857 3 C s 77 -2.498556 3 C px 180 -2.404605 6 C dyy 178 2.278941 6 C dxy 159 -2.178261 6 C s 135 -2.103559 5 C px 163 2.078880 6 C s Vector 305 Occ=0.000000D+00 E= 4.143383D+00 MO Center= 7.3D-01, 1.4D-01, 1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 8.677557 10 C s 134 -7.505627 5 C s 250 -6.211307 9 C s 51 4.790178 2 C s 163 3.323142 6 C s 130 3.061785 5 C s 139 2.946215 5 C px 296 -2.942131 10 C dyy 275 -2.644927 10 C s 221 2.606748 8 C s Vector 306 Occ=0.000000D+00 E= 4.195735D+00 MO Center= 6.6D-01, 2.5D-01, 2.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.722082 8 C s 296 3.200688 10 C dyy 350 -3.129801 16 H s 275 3.005262 10 C s 148 -2.775810 5 C dxx 167 -2.768643 6 C s 177 2.452159 6 C dxx 168 -2.350486 6 C px 254 -2.321257 9 C s 320 -2.287341 13 H s Vector 307 Occ=0.000000D+00 E= 4.199722D+00 MO Center= 1.0D+00, -1.8D-02, 1.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 8.237619 9 C s 279 -7.938889 10 C s 192 4.518438 7 C s 221 -4.257103 8 C s 196 -3.434754 7 C s 136 -2.866717 5 C py 164 -2.859247 6 C px 246 -2.791191 9 C s 281 -2.735095 10 C py 138 2.717751 5 C s Vector 308 Occ=0.000000D+00 E= 4.222703D+00 MO Center= 3.3D-01, -3.2D-01, 4.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 -5.389199 9 C s 196 5.048542 7 C s 225 -4.881002 8 C s 350 3.869246 16 H s 279 3.823636 10 C s 192 -3.794132 7 C s 275 -3.279533 10 C s 246 3.147528 9 C s 221 3.033931 8 C s 51 -2.986513 2 C s Vector 309 Occ=0.000000D+00 E= 4.270220D+00 MO Center= 2.8D+00, 4.8D-01, -6.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 5.190635 8 C s 250 -4.090942 9 C s 223 -4.068414 8 C py 252 -3.831564 9 C py 265 2.985724 9 C dxy 225 -2.938638 8 C s 283 2.673229 10 C s 134 -2.636271 5 C s 255 2.581368 9 C px 251 -2.558633 9 C px Vector 310 Occ=0.000000D+00 E= 4.336824D+00 MO Center= 1.9D+00, 2.7D-01, -3.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 5.293003 9 C s 246 -3.723247 9 C s 196 3.595246 7 C s 254 -3.176287 9 C s 238 3.106503 8 C dyy 279 -3.031224 10 C s 264 -2.995497 9 C dxx 275 2.824258 10 C s 51 2.762236 2 C s 217 2.631903 8 C s Vector 311 Occ=0.000000D+00 E= 4.371555D+00 MO Center= 1.3D+00, -1.0D-01, -1.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 8.422355 5 C py 280 -6.824099 10 C px 251 -5.149132 9 C px 227 5.103218 8 C py 223 -5.049627 8 C py 168 -4.960189 6 C px 164 4.301071 6 C px 165 4.263207 6 C py 167 -4.241889 6 C s 197 -4.163137 7 C px Vector 312 Occ=0.000000D+00 E= 4.393847D+00 MO Center= 1.3D+00, 7.3D-02, -1.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 350 6.338419 16 H s 294 -6.071291 10 C dxy 340 -5.776459 15 H s 265 -5.612440 9 C dxy 279 -4.967513 10 C s 296 -4.414929 10 C dyy 196 4.339319 7 C s 254 -4.292084 9 C s 192 -3.918048 7 C s 267 3.402896 9 C dyy Vector 313 Occ=0.000000D+00 E= 4.472833D+00 MO Center= 1.2D+00, 3.5D-01, -1.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 8.274107 5 C s 151 -5.639982 5 C dyy 340 5.199059 15 H s 246 -4.462719 9 C s 163 -4.323227 6 C s 130 -4.153311 5 C s 267 -4.133271 9 C dyy 178 4.039604 6 C dxy 275 3.962468 10 C s 293 3.890869 10 C dxx Vector 314 Occ=0.000000D+00 E= 4.566212D+00 MO Center= 5.0D-01, 4.5D-01, 1.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 5.094947 3 C s 254 4.094021 9 C s 320 4.081852 13 H s 330 -3.959927 14 H s 178 3.927956 6 C dxy 80 -3.878593 3 C s 148 3.788693 5 C dxx 163 -3.799303 6 C s 225 -3.407910 8 C s 72 -3.127390 3 C s Vector 315 Occ=0.000000D+00 E= 4.582889D+00 MO Center= -2.0D+00, -1.6D+00, -1.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.848018 1 Cl s 51 -7.256086 2 C s 5 6.178163 1 Cl s 32 -4.440625 1 Cl dxx 35 -4.400803 1 Cl dyy 37 -4.396245 1 Cl dzz 4 -3.624648 1 Cl s 26 -3.082924 1 Cl dxx 29 -3.091303 1 Cl dyy 31 -3.084789 1 Cl dzz Vector 316 Occ=0.000000D+00 E= 4.691588D+00 MO Center= 1.9D+00, -6.7D-02, -3.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 139 3.453975 5 C px 250 3.195033 9 C s 80 2.827345 3 C s 138 2.569975 5 C s 320 2.540328 13 H s 178 2.493920 6 C dxy 254 -2.330151 9 C s 163 -2.019467 6 C s 225 1.966339 8 C s 196 -1.825997 7 C s Vector 317 Occ=0.000000D+00 E= 4.730415D+00 MO Center= -1.5D-01, -2.4D-01, 6.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 8.761368 2 C s 279 2.400570 10 C s 350 -2.269317 16 H s 294 2.220252 10 C dxy 80 -2.159430 3 C s 192 -2.085305 7 C s 330 1.982388 14 H s 138 -1.962122 5 C s 13 -1.946561 1 Cl s 167 -1.847250 6 C s Vector 318 Occ=0.000000D+00 E= 4.836860D+00 MO Center= 1.3D+00, 5.6D-01, -6.3D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 5.813324 2 C s 134 -3.168843 5 C s 139 2.938391 5 C px 178 -2.546645 6 C dxy 151 2.452378 5 C dyy 167 -2.318392 6 C s 254 -2.265962 9 C s 225 2.217928 8 C s 279 2.196171 10 C s 163 1.919437 6 C s Vector 319 Occ=0.000000D+00 E= 4.959193D+00 MO Center= 7.9D-01, 4.2D-01, 5.0D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 4.093209 5 C s 80 3.935237 3 C s 139 3.672214 5 C px 225 3.493793 8 C s 196 -3.400091 7 C s 254 -2.492411 9 C s 51 -2.397676 2 C s 131 -1.938921 5 C px 285 -1.572606 10 C py 169 1.501769 6 C py Vector 320 Occ=0.000000D+00 E= 5.062091D+00 MO Center= -8.3D-01, 1.4D+00, 2.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 2.231804 8 C s 168 -1.937877 6 C px 51 -1.789335 2 C s 140 -1.558488 5 C py 196 1.562871 7 C s 83 1.315083 3 C pz 104 -1.248511 4 O pz 254 -1.182388 9 C s 226 -1.126652 8 C px 100 0.990342 4 O pz Vector 321 Occ=0.000000D+00 E= 5.070014D+00 MO Center= 5.9D-01, 1.2D+00, 1.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 1.853797 8 C s 139 1.822365 5 C px 254 -1.819688 9 C s 168 -1.673485 6 C px 167 -1.553998 6 C s 226 -1.525159 8 C px 169 1.337651 6 C py 189 1.267843 7 C px 321 -1.221878 13 H s 322 -1.183590 13 H s Vector 322 Occ=0.000000D+00 E= 5.090603D+00 MO Center= 2.2D+00, 2.0D-01, -4.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.941243 5 C dxy 267 1.757653 9 C dyy 350 1.552767 16 H s 132 1.487287 5 C py 161 1.467656 6 C py 277 1.423795 10 C py 217 -1.400558 8 C s 80 1.386624 3 C s 294 -1.376876 10 C dxy 246 1.357928 9 C s Vector 323 Occ=0.000000D+00 E= 5.125275D+00 MO Center= -1.1D+00, -1.4D-01, 1.0D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.717091 3 C s 91 1.472812 3 C dxy 284 1.434926 10 C px 51 -1.423186 2 C s 255 1.382389 9 C px 225 -1.360401 8 C s 280 -1.264177 10 C px 52 -1.238948 2 C px 149 1.242204 5 C dxy 283 1.211573 10 C s Vector 324 Occ=0.000000D+00 E= 5.178735D+00 MO Center= 1.6D+00, -8.2D-01, -2.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 265 3.160560 9 C dxy 294 3.039472 10 C dxy 296 2.927404 10 C dyy 340 2.669661 15 H s 350 -2.666072 16 H s 267 -2.604262 9 C dyy 275 2.398601 10 C s 246 -2.381470 9 C s 256 2.199482 9 C py 285 -2.046059 10 C py Vector 325 Occ=0.000000D+00 E= 5.217289D+00 MO Center= 1.6D+00, 4.0D-01, -2.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.715483 5 C dxy 276 -2.525022 10 C px 227 2.381003 8 C py 247 -2.284293 9 C px 51 -2.267546 2 C s 219 -2.128846 8 C py 132 2.071757 5 C py 283 2.055774 10 C s 236 1.909462 8 C dxy 255 1.905670 9 C px Vector 326 Occ=0.000000D+00 E= 5.395804D+00 MO Center= -1.2D+00, 1.1D+00, 3.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.621684 5 C dxy 47 -3.240802 2 C s 135 -3.078250 5 C px 77 -2.929639 3 C px 167 -2.509154 6 C s 51 2.114801 2 C s 196 2.028144 7 C s 138 -1.987398 5 C s 296 1.975940 10 C dyy 134 1.915720 5 C s Vector 327 Occ=0.000000D+00 E= 6.222392D+00 MO Center= -1.5D+00, 1.3D+00, 3.9D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.541196 3 C dxy 73 2.077938 3 C px 74 -1.972064 3 C py 103 -1.875511 4 O py 151 1.872803 5 C dyy 163 1.817446 6 C s 294 1.698896 10 C dxy 72 -1.522558 3 C s 93 -1.499174 3 C dyy 102 1.468821 4 O px Vector 328 Occ=0.000000D+00 E= 6.798165D+00 MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.547570 2 C s 196 1.400732 7 C s 225 -1.322358 8 C s 284 1.300707 10 C px 115 1.270835 4 O dxz 167 -1.079799 6 C s 117 0.862767 4 O dyz 138 -0.825906 5 C s 283 0.789707 10 C s 255 0.742641 9 C px Vector 329 Occ=0.000000D+00 E= 6.862985D+00 MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.816679 2 C s 91 -1.305278 3 C dxy 139 1.293171 5 C px 196 -1.232146 7 C s 138 1.135711 5 C s 47 -1.088890 2 C s 80 1.040590 3 C s 283 -1.037291 10 C s 254 -1.031799 9 C s 169 0.992207 6 C py Vector 330 Occ=0.000000D+00 E= 7.033532D+00 MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 1.415513 4 O dyz 115 -1.164331 4 O dxz 123 -1.045538 4 O dyz 134 -0.872398 5 C s 121 0.856087 4 O dxz 136 0.820828 5 C py 94 -0.660864 3 C dyz 279 0.589830 10 C s 92 0.553495 3 C dxz 135 0.552341 5 C px Vector 331 Occ=0.000000D+00 E= 7.247963D+00 MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.588077 5 C dxy 80 1.373261 3 C s 91 1.323451 3 C dxy 279 -1.260897 10 C s 93 1.235500 3 C dyy 138 1.225522 5 C s 105 -1.141917 4 O s 47 1.129046 2 C s 106 -1.118422 4 O px 78 1.089746 3 C py Vector 332 Occ=0.000000D+00 E= 7.303206D+00 MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 6.320169 4 O s 134 -3.048320 5 C s 47 -2.909333 2 C s 78 -2.874862 3 C py 279 2.839901 10 C s 90 -2.507515 3 C dxx 51 -2.449641 2 C s 107 -2.411518 4 O py 93 -2.159010 3 C dyy 76 1.903563 3 C s Vector 333 Occ=0.000000D+00 E= 8.589640D+00 MO Center= 1.9D+00, 4.5D-01, -3.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 3.384699 9 C s 217 3.065471 8 C s 275 3.011227 10 C s 188 2.786412 7 C s 130 2.737252 5 C s 159 2.697094 6 C s 80 -2.232292 3 C s 279 2.236880 10 C s 134 2.161570 5 C s 250 2.079581 9 C s Vector 334 Occ=0.000000D+00 E= 8.707504D+00 MO Center= 1.8D+00, 7.6D-01, -3.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.512712 7 C s 275 -3.771395 10 C s 159 2.735464 6 C s 163 2.663543 6 C s 250 -2.613500 9 C s 192 2.341112 7 C s 246 -2.352098 9 C s 279 -2.002517 10 C s 200 -1.826775 7 C dxx 205 -1.832150 7 C dzz Vector 335 Occ=0.000000D+00 E= 8.718211D+00 MO Center= 1.2D+00, 5.3D-01, -1.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 4.278295 5 C s 134 3.337434 5 C s 217 -3.114279 8 C s 221 -2.924965 8 C s 159 2.783188 6 C s 246 -2.786904 9 C s 76 2.310316 3 C s 72 2.029028 3 C s 147 -1.995794 5 C dzz 250 -1.989897 9 C s Vector 336 Occ=0.000000D+00 E= 8.773523D+00 MO Center= -1.3D+00, -6.4D-01, 9.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 9.133484 2 C s 43 5.538085 2 C s 55 -3.078240 2 C dxx 60 -3.076539 2 C dzz 58 -3.056599 2 C dyy 61 -2.905837 2 C dxx 66 -2.887048 2 C dzz 64 -2.837963 2 C dyy 196 -2.275428 7 C s 225 2.128715 8 C s Vector 337 Occ=0.000000D+00 E= 8.832925D+00 MO Center= -5.6D-01, 5.0D-01, 3.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 6.800772 3 C s 72 5.493296 3 C s 87 -2.792015 3 C dyy 89 -2.766821 3 C dzz 84 -2.750172 3 C dxx 93 -2.582341 3 C dyy 90 -2.335200 3 C dxx 95 -2.324800 3 C dzz 51 -2.176562 2 C s 275 -1.758255 10 C s Vector 338 Occ=0.000000D+00 E= 8.938693D+00 MO Center= 1.6D+00, 5.6D-01, -2.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 8.120118 7 C s 279 -6.194645 10 C s 192 -4.914219 7 C s 225 -4.746873 8 C s 134 3.769659 5 C s 188 -3.401359 7 C s 76 -3.157531 3 C s 221 3.085702 8 C s 254 -3.049001 9 C s 140 -3.025251 5 C py Vector 339 Occ=0.000000D+00 E= 8.958917D+00 MO Center= 1.7D+00, 5.6D-01, -2.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 7.726338 8 C s 250 5.383337 9 C s 163 5.040674 6 C s 254 -4.871191 9 C s 221 -4.807333 8 C s 134 -4.662458 5 C s 283 -3.592644 10 C s 167 -3.347016 6 C s 139 3.039374 5 C px 159 2.921720 6 C s Vector 340 Occ=0.000000D+00 E= 9.060016D+00 MO Center= 1.8D+00, 7.0D-01, -3.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 6.676870 7 C s 163 -6.273929 6 C s 221 -6.063823 8 C s 250 6.069954 9 C s 134 5.905433 5 C s 279 -5.902586 10 C s 225 3.666186 8 C s 196 -3.223853 7 C s 188 2.621884 7 C s 51 -2.540010 2 C s Vector 341 Occ=0.000000D+00 E= 1.433716D+01 MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.459417 1 Cl s 5 4.840736 1 Cl s 3 -3.142759 1 Cl s 26 -2.642615 1 Cl dxx 29 -2.642901 1 Cl dyy 31 -2.642023 1 Cl dzz 51 -2.575941 2 C s 32 -2.126965 1 Cl dxx 35 -2.124341 1 Cl dyy 37 -2.125314 1 Cl dzz Vector 342 Occ=0.000000D+00 E= 1.777767D+01 MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.580999 4 O s 105 7.314891 4 O s 113 -3.320458 4 O dxx 116 -3.321532 4 O dyy 118 -3.316929 4 O dzz 124 -2.830229 4 O dzz 119 -2.791224 4 O dxx 122 -2.772069 4 O dyy 80 2.673228 3 C s 51 2.250056 2 C s Vector 343 Occ=0.000000D+00 E= 2.597277D+01 MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.691119 1 Cl py 8 2.669046 1 Cl py 12 -2.023818 1 Cl pz 9 -2.007350 1 Cl pz 18 -1.916312 1 Cl py 196 1.602113 7 C s 284 1.457560 10 C px 19 1.443211 1 Cl pz 80 1.447752 3 C s 254 -1.267510 9 C s Vector 344 Occ=0.000000D+00 E= 2.608419D+01 MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.818938 1 Cl px 7 2.798524 1 Cl px 17 -2.022665 1 Cl px 12 -1.918444 1 Cl pz 9 -1.904880 1 Cl pz 19 1.380801 1 Cl pz 284 -1.230925 10 C px 255 -1.154715 9 C px 283 -1.149096 10 C s 196 -1.133883 7 C s Vector 345 Occ=0.000000D+00 E= 2.715434D+01 MO Center= -2.4D+00, -1.8D+00, -1.5D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 2.994611 2 C s 8 -2.149487 1 Cl py 11 -2.143725 1 Cl py 9 -2.118776 1 Cl pz 12 -2.112825 1 Cl pz 7 -1.915055 1 Cl px 10 -1.910267 1 Cl px 18 1.677124 1 Cl py 19 1.656442 1 Cl pz 17 1.489589 1 Cl px Vector 346 Occ=0.000000D+00 E= 3.442918D+01 MO Center= 1.7D+00, 6.7D-01, -2.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.435705 7 C s 254 3.123974 9 C s 279 3.029536 10 C s 192 2.911141 7 C s 196 -2.906688 7 C s 80 -2.832910 3 C s 246 2.788464 9 C s 47 2.751075 2 C s 184 -2.339892 7 C s 159 2.267768 6 C s Vector 347 Occ=0.000000D+00 E= 3.513335D+01 MO Center= -1.0D+00, -5.6D-01, 8.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 9.831889 2 C s 43 4.671468 2 C s 39 -4.173483 2 C s 61 -3.007297 2 C dxx 64 -2.986489 2 C dyy 66 -2.978516 2 C dzz 225 2.884270 8 C s 196 -2.697725 7 C s 60 -2.571522 2 C dzz 55 -2.549943 2 C dxx Vector 348 Occ=0.000000D+00 E= 3.553745D+01 MO Center= 1.6D+00, 7.4D-01, -2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 -5.072790 8 C s 76 4.942694 3 C s 225 3.863218 8 C s 217 -3.387065 8 C s 163 3.318266 6 C s 47 -2.899825 2 C s 192 2.620843 7 C s 159 2.596660 6 C s 213 2.587128 8 C s 188 2.351871 7 C s Vector 349 Occ=0.000000D+00 E= 3.568209D+01 MO Center= 1.9D+00, 6.9D-01, -3.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 6.369372 7 C s 250 6.387965 9 C s 254 -4.813420 9 C s 192 -4.758202 7 C s 188 -3.943210 7 C s 140 -3.766488 5 C py 168 -3.348267 6 C px 279 -3.310019 10 C s 163 2.801662 6 C s 184 2.769745 7 C s Vector 350 Occ=0.000000D+00 E= 3.577658D+01 MO Center= 1.2D+00, 3.3D-01, -1.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 7.456361 7 C s 225 -6.108855 8 C s 279 -5.762218 10 C s 221 4.347428 8 C s 76 -4.241291 3 C s 163 3.566937 6 C s 138 -3.413470 5 C s 275 -3.420003 10 C s 159 3.234589 6 C s 283 3.079575 10 C s Vector 351 Occ=0.000000D+00 E= 3.597810D+01 MO Center= 6.7D-01, 7.0D-01, 4.0D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 7.098979 8 C s 221 -4.891794 8 C s 163 4.398586 6 C s 76 -4.308896 3 C s 250 4.150442 9 C s 254 -3.929998 9 C s 283 -3.933920 10 C s 72 -3.662190 3 C s 134 -3.453022 5 C s 80 3.186226 3 C s Vector 352 Occ=0.000000D+00 E= 3.609779D+01 MO Center= 6.7D-01, 2.1D-01, -5.0D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 6.632362 5 C s 225 -4.346889 8 C s 76 -4.233350 3 C s 130 3.999284 5 C s 275 3.516064 10 C s 126 -3.137631 5 C s 151 -2.780799 5 C dyy 250 -2.288643 9 C s 271 -2.172316 10 C s 93 2.010074 3 C dyy Vector 353 Occ=0.000000D+00 E= 3.636068D+01 MO Center= 1.4D+00, 5.9D-01, -1.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 6.184466 6 C s 134 -5.531261 5 C s 192 -5.485809 7 C s 279 5.255804 10 C s 221 5.108509 8 C s 250 -5.132548 9 C s 76 4.104724 3 C s 196 3.374043 7 C s 225 -3.369106 8 C s 275 3.185070 10 C s Vector 354 Occ=0.000000D+00 E= 6.734578D+01 MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 7.390970 4 O s 101 5.180380 4 O s 97 -4.358812 4 O s 80 3.045517 3 C s 96 2.717165 4 O s 124 -2.584579 4 O dzz 119 -2.562469 4 O dxx 122 -2.553099 4 O dyy 51 2.503151 2 C s 113 -2.368954 4 O dxx Vector 355 Occ=0.000000D+00 E= 2.211098D+02 MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.979142 1 Cl s 3 -1.766745 1 Cl s 1 -1.555303 1 Cl s 6 1.226601 1 Cl s 5 1.081645 1 Cl s 4 0.775789 1 Cl s 26 -0.624841 1 Cl dxx 29 -0.624879 1 Cl dyy 31 -0.624676 1 Cl dzz 51 -0.600893 2 C s Final MO vectors ---------------- global array: alpha evecs[1:358,1:358], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.41163 0.00000 0.00000 -0.00000 -0.00000 0.00000 2 0.65393 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 3 0.01582 0.00000 0.00002 0.00006 -0.00001 -0.00000 4 -0.00322 0.00001 0.00005 0.00005 -0.00000 0.00005 5 -0.00314 -0.00066 0.00042 0.00152 0.00100 0.00059 6 -0.00348 0.00161 -0.00272 -0.00536 -0.00238 -0.00229 7 0.00006 0.00003 -0.00008 -0.00005 -0.00001 -0.00000 8 0.00008 0.00001 -0.00008 -0.00003 0.00001 0.00001 9 0.00009 0.00003 -0.00008 -0.00004 0.00000 -0.00000 10 0.00004 0.00002 -0.00006 -0.00003 -0.00001 -0.00000 11 0.00005 0.00001 -0.00006 -0.00001 0.00000 0.00000 12 0.00006 0.00002 -0.00005 -0.00002 0.00000 -0.00000 13 0.00071 -0.00590 0.01253 -0.00029 0.00685 0.00160 14 0.00017 -0.00038 0.00181 0.00003 0.00100 0.00022 15 0.00016 -0.00166 0.00237 0.00013 0.00133 0.00044 16 0.00017 -0.00091 0.00190 -0.00012 0.00119 0.00057 17 -0.00005 -0.00006 0.00024 0.00012 -0.00001 -0.00001 18 -0.00006 -0.00000 0.00027 0.00008 -0.00005 -0.00003 19 -0.00007 -0.00005 0.00022 0.00011 -0.00004 -0.00000 20 0.00006 0.00009 -0.00072 0.00033 0.00019 0.00008 21 0.00006 -0.00010 -0.00087 0.00057 0.00029 0.00012 22 0.00006 0.00004 -0.00064 0.00067 0.00023 0.00004 23 -0.00014 0.00009 0.00008 -0.00098 0.00010 -0.00014 24 -0.00012 0.00015 -0.00027 -0.00083 -0.00001 -0.00019 25 -0.00013 -0.00011 -0.00023 -0.00104 -0.00000 -0.00020 26 0.00184 0.00002 0.00010 0.00015 0.00000 0.00005 27 0.00000 0.00001 -0.00001 0.00009 0.00002 0.00002 28 0.00000 -0.00005 0.00003 0.00012 0.00000 0.00001 29 0.00184 -0.00002 0.00008 0.00012 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0.00000 354 -0.00019 0.00000 0.00000 0.00000 355 -0.00033 0.00000 0.00000 0.00000 356 0.00507 0.00000 0.00000 0.00000 357 -0.00128 0.00000 0.00000 0.00000 358 0.00178 0.00000 0.00000 0.00000 center of mass -------------- x = -0.09159459 y = -0.00115977 z = -0.02380194 moments of inertia (a.u.) ------------------ 1112.066595763225 -699.735289172403 319.736336839083 -699.735289172403 2331.694164806259 4.477374273060 319.736336839083 4.477374273060 3169.651538648106 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000 1 1 0 0 -2.373781 -1.186890 -1.186890 -0.000000 1 0 1 0 -4.542756 -2.271378 -2.271378 0.000000 1 0 0 1 1.404924 0.702462 0.702462 0.000000 2 2 0 0 -76.607252 -611.830382 -611.830382 1147.053512 2 1 1 0 -17.169910 -180.286542 -180.286542 343.403175 2 1 0 1 1.378210 91.313011 91.313011 -181.247812 2 0 2 0 -71.780348 -289.614996 -289.614996 507.449645 2 0 1 1 2.378943 4.408416 4.408416 -6.437889 2 0 0 2 -51.077526 -66.112680 -66.112680 81.147834 Task times cpu: 1997.1s wall: 2013.5s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-110534.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 0.34061632170237249 Task times cpu: 2.0s wall: 2.1s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-110534.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 0.28413138137085825 Task times cpu: 2.0s wall: 2.1s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 1076 1076 1.19e+05 3792 8.01e+04 0 0 2.65e+04 number of processes/call 1.24e+00 3.40e+00 1.13e+00 0.00e+00 0.00e+00 bytes total: 1.31e+09 2.44e+08 6.45e+08 0.00e+00 0.00e+00 2.12e+05 bytes remote: 8.27e+08 2.10e+08 3.05e+08 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 3200616 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 24 51 current total bytes 0 0 maximum total bytes 141288 42035512 maximum total K-bytes 142 42036 maximum total M-bytes 1 43 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 2001.5s wall: 2018.3s # MYMACHINENAME: Eric Bylaska - arrow11.emsl.pnl.gov :MYMACHINENAME