argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS scratch_dir /home/bylaska/Projects/Work/RUNARROWS ######################### START NWCHEM INPUT DECK - NWJOB 168013 ######################## # # NWChemJobId: 62f18da31386311edf693ef5 # # NWChem Input Generation (tnt_submit5) - The current time is Mon Aug 8 15:26:37 2022 # - adding tag homolumoresubmitjob:75528:homolumoresubmitjob osmiles:c1ccc(cc1)Cc1ccccc1:osmiles to input deck. # # - pubchem_synonyms = ['Diphenylmethane', '101-81-5', 'Benzylbenzene', 'Ditan', "Benzene, 1,1'-methylenebis-", 'Ditane', 'Diphenyl methane', 'Benzene, benzyl-', 'Methane, diphenyl-', "1,1'-Dimethylenebis(benzene)", "1,1'-methylenedibenzene", 'Benzene, ( # # - queue_number = 168013 # - mformula = C13H12 # - name = /srv/arrows/Projects/Work/homolumo-75528.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients} # - smiles = c1ccc(cc1)Cc1ccccc1 # - csmiles = c1ccc(cc1)Cc1ccccc1 # - InChI = InChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2 # - InChIKey = CZZYITDELCSZES-UHFFFAOYSA-N # - pubchem_cid = 7580 # - pubchem_smiles = C1=CC=C(C=C1)CC2=CC=CC=C2 # - pubchem_iupac = benzylbenzene # - pubchem_synonym0 = Diphenylmethane # - theory = dft # - pspw4 = False # - paw = False # - xc = b3lyp # - basis = 6-311++G(2d,2p) # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = b3lyp # - basis_property = 6-311++G(2d,2p) # - basisHZ_property = default # - type = cb # - solvation_type = COSMO # - charge = 0 # - mult = 1 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - machine = Shirky # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # H # # # H | # | # | # | H __ H # | \ _/ \_ _/ # | \_ _/ __ \_ _/ # | \_ _/__/ \_ _/ # H __ H _/_/ \_/ # __ __/ ___ __ | \ # \__ _/ \____ _/ | | | # \_/ \____/ | | | # | | | | | # | | | | | | # | | | |___ _ # | | | _/ \_\__ _/ \__ # | | | __/ \_\_ __/ \__ # |_ _ |_ _/ \__/ H # _/ \_ __/_/ \_ _/ | # _/ \_ __/ _/ \_ __/ | # _/ \_ _/ \_ _/ | # H / \_/ \_/ | # | \ | # | / \_ # | / \ H # | / \ # H H # H # # # # # title "swnc: cb theory=dft xc=b3lyp formula=C13H12 charge=0 mult=1" #machinejob:Shirky #vtag= homolumoresubmitjob:75528:homolumoresubmitjob osmiles:c1ccc(cc1)Cc1ccccc1:osmiles echo start dft-b3lyp-168013 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz C -0.578930 -1.270646 0.352269 C -1.418007 -0.030414 0.109467 C -2.401724 -0.012438 -0.878410 C -3.183336 1.120270 -1.092391 C -2.991103 2.255615 -0.315575 C -2.012080 2.250292 0.674913 C -1.233785 1.119063 0.882816 C 0.916790 -1.067777 0.196136 C 1.451576 -0.586023 -1.001814 C 2.821900 -0.420048 -1.154895 C 3.687148 -0.730795 -0.108887 C 3.168417 -1.208734 1.087794 C 1.793626 -1.375217 1.235695 H -0.907774 -2.054018 -0.334219 H -0.776482 -1.646740 1.358391 H -2.560927 -0.894113 -1.486534 H -3.939721 1.112789 -1.865733 H -3.596096 3.137057 -0.478435 H -1.855102 3.129672 1.285132 H -0.469214 1.129004 1.649038 H 0.787509 -0.332278 -1.818061 H 3.216343 -0.046954 -2.090598 H 4.754073 -0.600077 -0.227528 H 3.830280 -1.451814 1.908225 H 1.398573 -1.751295 2.171141 end basis "ao basis" cartesian print C library 6-311++G(2d,2p) H library 6-311++G(2d,2p) end dft print "final vectors" direct noio grid nodisk mult 1 xc b3lyp iterations 5001 end unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 2.096000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-b3lyp-168013.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 45 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-168013.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 46 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 168013 ######################## ================================================================================ 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 = arrow6 program = /home/bylaska/bin/nwchem date = Mon Aug 8 17:22:05 2022 compiled = Sat_Jan_20_22:21:11_2018 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = 29635 ga revision = N/A input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw prefix = dft-b3lyp-168013. data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-168013.db status = startup nproc = 32 time left = -1s Memory information ------------------ heap = 62259198 doubles = 475.0 Mbytes stack = 62259195 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036793 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /home/bylaska/Projects/Work/RUNARROWS 0 scratch = /home/bylaska/Projects/Work/RUNARROWS NWChem Input Module ------------------- swnc: cb theory=dft xc=b3lyp formula=C13H12 charge=0 mult=1 ----------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.57897904 -1.27053623 0.35234092 2 C 6.0000 -1.41805604 -0.03030423 0.10953892 3 C 6.0000 -2.40177304 -0.01232823 -0.87833808 4 C 6.0000 -3.18338504 1.12037977 -1.09231908 5 C 6.0000 -2.99115204 2.25572477 -0.31550308 6 C 6.0000 -2.01212904 2.25040177 0.67498492 7 C 6.0000 -1.23383404 1.11917277 0.88288792 8 C 6.0000 0.91674096 -1.06766723 0.19620792 9 C 6.0000 1.45152696 -0.58591323 -1.00174208 10 C 6.0000 2.82185096 -0.41993823 -1.15482308 11 C 6.0000 3.68709896 -0.73068523 -0.10881508 12 C 6.0000 3.16836796 -1.20862423 1.08786592 13 C 6.0000 1.79357696 -1.37510723 1.23576692 14 H 1.0000 -0.90782304 -2.05390823 -0.33414708 15 H 1.0000 -0.77653104 -1.64663023 1.35846292 16 H 1.0000 -2.56097604 -0.89400323 -1.48646208 17 H 1.0000 -3.93977004 1.11289877 -1.86566108 18 H 1.0000 -3.59614504 3.13716677 -0.47836308 19 H 1.0000 -1.85515104 3.12978177 1.28520392 20 H 1.0000 -0.46926304 1.12911377 1.64910992 21 H 1.0000 0.78745996 -0.33216823 -1.81798908 22 H 1.0000 3.21629396 -0.04684423 -2.09052608 23 H 1.0000 4.75402396 -0.59996723 -0.22745608 24 H 1.0000 3.83023096 -1.45170423 1.90829692 25 H 1.0000 1.39852396 -1.75118523 2.17121292 Atomic Mass ----------- C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 691.3456352149 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 0.0000000000 0.0000000000 XYZ format geometry ------------------- 25 geometry C -0.57897904 -1.27053623 0.35234092 C -1.41805604 -0.03030423 0.10953892 C -2.40177304 -0.01232823 -0.87833808 C -3.18338504 1.12037977 -1.09231908 C -2.99115204 2.25572477 -0.31550308 C -2.01212904 2.25040177 0.67498492 C -1.23383404 1.11917277 0.88288792 C 0.91674096 -1.06766723 0.19620792 C 1.45152696 -0.58591323 -1.00174208 C 2.82185096 -0.41993823 -1.15482308 C 3.68709896 -0.73068523 -0.10881508 C 3.16836796 -1.20862423 1.08786592 C 1.79357696 -1.37510723 1.23576692 H -0.90782304 -2.05390823 -0.33414708 H -0.77653104 -1.64663023 1.35846292 H -2.56097604 -0.89400323 -1.48646208 H -3.93977004 1.11289877 -1.86566108 H -3.59614504 3.13716677 -0.47836308 H -1.85515104 3.12978177 1.28520392 H -0.46926304 1.12911377 1.64910992 H 0.78745996 -0.33216823 -1.81798908 H 3.21629396 -0.04684423 -2.09052608 H 4.75402396 -0.59996723 -0.22745608 H 3.83023096 -1.45170423 1.90829692 H 1.39852396 -1.75118523 2.17121292 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 C | 2.86665 | 1.51696 3 C | 2 C | 2.63474 | 1.39425 4 C | 3 C | 2.63190 | 1.39274 5 C | 4 C | 2.62489 | 1.38903 6 C | 5 C | 2.63180 | 1.39269 7 C | 2 C | 2.64109 | 1.39761 7 C | 6 C | 2.62437 | 1.38876 8 C | 1 C | 2.86760 | 1.51747 9 C | 8 C | 2.64100 | 1.39756 10 C | 9 C | 2.62445 | 1.38880 11 C | 10 C | 2.63164 | 1.39261 12 C | 11 C | 2.62499 | 1.38908 13 C | 8 C | 2.63483 | 1.39429 13 C | 12 C | 2.63184 | 1.39271 14 H | 1 C | 2.06411 | 1.09228 15 H | 1 C | 2.06383 | 1.09213 16 H | 3 C | 2.04624 | 1.08283 17 H | 4 C | 2.04425 | 1.08177 18 H | 5 C | 2.04360 | 1.08142 19 H | 6 C | 2.04433 | 1.08181 20 H | 7 C | 2.04559 | 1.08248 21 H | 9 C | 2.04548 | 1.08242 22 H | 10 C | 2.04433 | 1.08182 23 H | 11 C | 2.04361 | 1.08143 24 H | 12 C | 2.04428 | 1.08178 25 H | 13 C | 2.04629 | 1.08285 ------------------------------------------------------------------------------ number of included internuclear distances: 26 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 C | 1 C | 8 C | 114.80 2 C | 1 C | 14 H | 108.62 2 C | 1 C | 15 H | 109.20 8 C | 1 C | 14 H | 109.15 8 C | 1 C | 15 H | 108.61 14 H | 1 C | 15 H | 106.11 1 C | 2 C | 3 C | 120.94 1 C | 2 C | 7 C | 120.73 3 C | 2 C | 7 C | 118.32 2 C | 3 C | 4 C | 121.02 2 C | 3 C | 16 H | 119.42 4 C | 3 C | 16 H | 119.57 3 C | 4 C | 5 C | 120.08 3 C | 4 C | 17 H | 119.78 5 C | 4 C | 17 H | 120.15 4 C | 5 C | 6 C | 119.47 4 C | 5 C | 18 H | 120.30 6 C | 5 C | 18 H | 120.23 5 C | 6 C | 7 C | 120.24 5 C | 6 C | 19 H | 120.00 7 C | 6 C | 19 H | 119.76 2 C | 7 C | 6 C | 120.88 2 C | 7 C | 20 H | 119.49 6 C | 7 C | 20 H | 119.63 1 C | 8 C | 9 C | 120.76 1 C | 8 C | 13 C | 120.91 9 C | 8 C | 13 C | 118.32 8 C | 9 C | 10 C | 120.88 8 C | 9 C | 21 H | 119.50 10 C | 9 C | 21 H | 119.62 9 C | 10 C | 11 C | 120.24 9 C | 10 C | 22 H | 119.76 11 C | 10 C | 22 H | 120.01 10 C | 11 C | 12 C | 119.46 10 C | 11 C | 23 H | 120.24 12 C | 11 C | 23 H | 120.30 11 C | 12 C | 13 C | 120.08 11 C | 12 C | 24 H | 120.15 13 C | 12 C | 24 H | 119.77 8 C | 13 C | 12 C | 121.01 8 C | 13 C | 25 H | 119.42 12 C | 13 C | 25 H | 119.56 ------------------------------------------------------------------------------ number of included internuclear angles: 42 ============================================================================== library name resolved from: .nwchemrc library file name is: Basis "ao basis" -> "" (cartesian) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 4.56324000E+03 0.001967 1 S 6.82024000E+02 0.015231 1 S 1.54973000E+02 0.076127 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 4 S 4.83456000E-01 1.000000 5 P 4.83456000E-01 1.000000 6 S 1.45585000E-01 1.000000 7 P 1.45585000E-01 1.000000 8 S 4.38000000E-02 1.000000 9 P 4.38000000E-02 1.000000 10 D 1.25200000E+00 1.000000 11 D 3.13000000E-01 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 2 S 3.25840000E-01 1.000000 3 S 1.02741000E-01 1.000000 4 S 3.60000000E-02 1.000000 5 P 1.50000000E+00 1.000000 6 P 3.75000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=b3lyp formula=C13H12 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 0.98000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.096 2 6.000 1.635 3 6.000 1.635 4 6.000 1.635 5 6.000 1.635 6 6.000 1.635 7 6.000 1.635 8 6.000 1.635 9 6.000 1.635 10 6.000 1.635 11 6.000 1.635 12 6.000 1.635 13 6.000 1.635 14 1.000 1.172 15 1.000 1.172 16 1.000 1.172 17 1.000 1.172 18 1.000 1.172 19 1.000 1.172 20 1.000 1.172 21 1.000 1.172 22 1.000 1.172 23 1.000 1.172 24 1.000 1.172 25 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -1.09411175 -2.40096534 0.66582780 2.096 2 -2.67973736 -0.05726670 0.20699855 1.635 3 -4.53869294 -0.02329698 -1.65981829 1.635 4 -6.01572545 2.11721076 -2.06418375 1.635 5 -5.65245775 4.26270171 -0.59621437 1.635 6 -3.80237255 4.25264270 1.27553655 1.635 7 -2.33160826 2.11492986 1.66841625 1.635 8 1.73238921 -2.01759852 0.37077921 1.635 9 2.74298821 -1.10721546 -1.89301804 1.635 10 5.33252509 -0.79356819 -2.18229918 1.635 11 6.96760672 -1.38079487 -0.20563068 1.635 12 5.98734727 -2.28396862 2.05576851 1.635 13 3.38936899 -2.59857588 2.33526087 1.635 14 -1.71553680 -3.88132377 -0.63144642 1.172 15 -1.46743090 -3.11167995 2.56712269 1.172 16 -4.83954299 -1.68942114 -2.80900602 1.172 17 -7.44508584 2.10307372 -3.52558822 1.172 18 -6.79572875 5.92838557 -0.90397514 1.172 19 -3.50572714 5.91442994 2.42868325 1.172 20 -0.88677857 2.13371563 3.11636588 1.172 21 1.48808354 -0.62770694 -3.43550121 1.172 22 6.07791427 -0.08852277 -3.95052146 1.172 23 8.98380262 -1.13377367 -0.42982966 1.172 24 7.23808698 -2.74332322 3.60615829 1.172 25 2.64282706 -3.30926025 4.10299749 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 68, 0 ) 0 2 ( 17, 0 ) 0 3 ( 41, 0 ) 0 4 ( 45, 0 ) 0 5 ( 49, 0 ) 0 6 ( 49, 0 ) 0 7 ( 41, 0 ) 0 8 ( 20, 0 ) 0 9 ( 42, 0 ) 0 10 ( 48, 0 ) 0 11 ( 45, 0 ) 0 12 ( 48, 0 ) 0 13 ( 43, 0 ) 0 14 ( 31, 0 ) 0 15 ( 30, 0 ) 0 16 ( 66, 0 ) 0 17 ( 72, 0 ) 0 18 ( 70, 0 ) 0 19 ( 70, 0 ) 0 20 ( 67, 0 ) 0 21 ( 65, 0 ) 0 22 ( 68, 0 ) 0 23 ( 70, 0 ) 0 24 ( 69, 0 ) 0 25 ( 63, 0 ) 0 number of -cosmo- surface points = 1297 molecular surface = 202.821 angstrom**2 molecular volume = 101.166 angstrom**3 G(cav/disp) = 1.874 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 25 No. of electrons : 90 Alpha electrons : 45 Beta electrons : 45 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 497 number of shells: 215 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 21.0 434 H 0.35 45 22.0 434 Grid pruning is: on Number of quadrature shells: 1177 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 8 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 4.35031E-07 Largest S eigenvalue : 7.64662E-06 !! The overlap matrix has 8 vectors deemed linearly dependent with eigenvalues: 4.35D-07 6.84D-07 1.50D-06 1.69D-06 4.34D-06 5.84D-06 6.47D-06 7.65D-06 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -495.69635034 Non-variational initial energy ------------------------------ Total energy = -505.494049 1-e energy = -2035.416929 2-e energy = 838.577244 HOMO = -0.287660 LUMO = -0.027398 Time after variat. SCF: 62.8 Time prior to 1st pass: 62.8 Grid integrated density: 90.236700031692 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.22 62218822 Stack Space remaining (MW): 62.26 62255764 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -503.3234161087 -1.19D+03 2.11D+02 3.56D+01 132.3 Grid integrated density: 90.000298496247 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 2 -493.0668045342 1.03D+01 8.31D+00 6.42D+01 224.9 Grid integrated density: 90.000300825213 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 3 -493.8843849924 -8.18D-01 1.53D+01 4.76D+01 312.1 Grid integrated density: 90.000300343274 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 4 -494.4079259782 -5.24D-01 1.01D+01 3.68D+01 404.7 Grid integrated density: 90.000304157235 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 5 -494.9011458022 -4.93D-01 4.72D+00 3.23D+01 494.5 Grid integrated density: 90.000305277670 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 6 -495.0614800043 -1.60D-01 1.02D+00 3.14D+01 583.5 Grid integrated density: 90.000305643588 Requested integration accuracy: 0.10E-05 Resetting Diis d= 0,ls=0.5,diis 7 -495.0942697837 -3.28D-02 2.25D+00 3.14D+01 672.7 Grid integrated density: 90.000303595259 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 8 -495.0903391023 3.93D-03 2.30D+02 3.19D+01 765.4 d= 0,ls=0.5,diis 9 -502.0260048592 -6.94D+00 2.28D-02 4.59D+00 835.3 d= 0,ls=0.5,diis 10 -502.7063558692 -6.80D-01 5.08D-03 4.44D-01 905.2 d= 0,ls=0.5,diis 11 -502.7573879475 -5.10D-02 1.52D-03 6.49D-02 975.3 d= 0,ls=0.5,diis 12 -502.7668615530 -9.47D-03 6.50D-04 1.46D-02 1045.3 d= 0,ls=0.5,diis 13 -502.7695004235 -2.64D-03 3.40D-04 2.10D-03 1115.9 d= 0,ls=0.5,diis 14 -502.7701206236 -6.20D-04 1.79D-04 4.72D-04 1184.8 d= 0,ls=0.5,diis 15 -502.7703191037 -1.98D-04 9.64D-05 1.55D-04 1253.7 d= 0,ls=0.5,diis 16 -502.7703931679 -7.41D-05 5.12D-05 5.93D-05 1323.5 d= 0,ls=0.5,diis 17 -502.7704229550 -2.98D-05 2.77D-05 2.64D-05 1393.5 d= 0,ls=0.5,diis 18 -502.7704350384 -1.21D-05 1.52D-05 1.35D-05 1462.9 d= 0,ls=0.5,diis 19 -502.7704404440 -5.41D-06 8.92D-06 6.21D-06 1530.9 d= 0,ls=0.5,diis 20 -502.7704427559 -2.31D-06 5.46D-06 3.14D-06 1599.8 d= 0,ls=0.5,diis 21 -502.7704438064 -1.05D-06 3.46D-06 1.46D-06 1668.5 d= 0,ls=0.5,diis 22 -502.7704442612 -4.55D-07 2.27D-06 7.45D-07 1737.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.21 62213606 Stack Space remaining (MW): 62.26 62255764 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.5,diis 1 -502.7778215712 -7.38D-03 4.89D-04 5.39D-03 1885.9 d= 0,ls=0.5,diis 2 -502.7790946915 -1.27D-03 2.87D-04 9.47D-04 1973.2 d= 0,ls=0.5,diis 3 -502.7793139651 -2.19D-04 1.57D-04 1.90D-04 2058.9 d= 0,ls=0.5,diis 4 -502.7793697247 -5.58D-05 8.29D-05 4.38D-05 2145.1 d= 0,ls=0.5,diis 5 -502.7793843999 -1.47D-05 4.55D-05 1.12D-05 2232.0 d= 0,ls=0.5,diis 6 -502.7793885095 -4.11D-06 2.53D-05 2.71D-06 2316.4 d= 0,ls=0.5,diis 7 -502.7793897109 -1.20D-06 1.34D-05 8.45D-07 2403.4 d= 0,ls=0.5,diis 8 -502.7793901043 -3.93D-07 7.24D-06 2.90D-07 2490.5 Total DFT energy = -502.779390243963 One electron energy = -2049.573716874947 Coulomb energy = 929.533439983290 Exchange-Corr. energy = -75.148410620757 Nuclear repulsion energy = 691.345635214857 COSMO energy = 1.063662053593 Numeric. integr. density = 90.000030831448 Total iterative time = 2507.7s COSMO solvation results ----------------------- gas phase energy = -502.770444471124 sol phase energy = -502.779390243963 (electrostatic) solvation energy = 0.008945772839 ( 5.61 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.019537D+01 MO Center= 9.2D-01, -1.1D+00, 2.0D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.564947 8 C s 205 0.452319 8 C s 213 0.068550 8 C s 217 -0.042764 8 C s 304 -0.035628 11 C s 209 0.032372 8 C s 333 0.028721 12 C s 227 -0.026112 8 C dxx Vector 2 Occ=2.000000D+00 E=-1.019476D+01 MO Center= -1.4D+00, -3.0D-02, 1.1D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.564935 2 C s 31 0.452305 2 C s 39 0.069127 2 C s 43 -0.043659 2 C s 130 -0.036155 5 C s 35 0.032183 2 C s 101 0.029324 4 C s Vector 3 Occ=2.000000D+00 E=-1.018599D+01 MO Center= -5.8D-01, -1.3D+00, 3.5D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565195 1 C s 2 0.452388 1 C s 10 0.053964 1 C s 6 0.039399 1 C s Vector 4 Occ=2.000000D+00 E=-1.018381D+01 MO Center= 2.8D+00, -4.5D-01, -1.1D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.543181 10 C s 263 0.435191 10 C s 291 0.101122 11 C s 320 0.092865 12 C s 292 0.081115 11 C s 321 0.074517 12 C s 233 0.073302 9 C s 234 0.058822 9 C s 271 0.047455 10 C s 304 0.047592 11 C s Vector 5 Occ=2.000000D+00 E=-1.018360D+01 MO Center= 3.1D+00, -1.2D+00, 9.9D-01, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.540868 12 C s 321 0.433315 12 C s 262 -0.106304 10 C s 349 0.093196 13 C s 263 -0.085047 10 C s 291 0.080152 11 C s 350 0.074678 13 C s 292 0.064290 11 C s 329 0.048907 12 C s 325 0.034570 12 C s Vector 6 Occ=2.000000D+00 E=-1.018325D+01 MO Center= -2.1D+00, 2.2D+00, 6.0D-01, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.542733 6 C s 147 0.434833 6 C s 117 0.100489 5 C s 88 0.092377 4 C s 118 0.080606 5 C s 175 0.077932 7 C s 89 0.074126 4 C s 176 0.062528 7 C s 130 0.047832 5 C s 155 0.047735 6 C s Vector 7 Occ=2.000000D+00 E=-1.018304D+01 MO Center= -3.1D+00, 1.1D+00, -1.0D+00, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.540623 4 C s 89 0.433115 4 C s 146 -0.105419 6 C s 59 0.095540 3 C s 147 -0.084339 6 C s 117 0.079864 5 C s 60 0.076553 3 C s 118 0.064058 5 C s 97 0.048943 4 C s 93 0.034536 4 C s Vector 8 Occ=2.000000D+00 E=-1.018193D+01 MO Center= 3.0D+00, -9.5D-01, 3.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.449104 11 C s 292 0.359734 11 C s 349 -0.330266 13 C s 350 -0.264482 13 C s 304 -0.067586 11 C s 262 -0.065412 10 C s 233 -0.060763 9 C s 263 -0.052475 10 C s 234 -0.048637 9 C s 300 0.048633 11 C s Vector 9 Occ=2.000000D+00 E=-1.018182D+01 MO Center= 2.4D+00, -1.2D+00, 7.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.448108 13 C s 350 0.358895 13 C s 291 0.307702 11 C s 292 0.246534 11 C s 320 -0.132202 12 C s 321 -0.105836 12 C s 233 -0.073274 9 C s 234 -0.058691 9 C s 358 0.039583 13 C s 333 0.039023 12 C s Vector 10 Occ=2.000000D+00 E=-1.018158D+01 MO Center= 1.5D+00, -5.9D-01, -9.8D-01, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.551738 9 C s 234 0.441845 9 C s 262 -0.087831 10 C s 291 0.079879 11 C s 263 -0.070262 10 C s 292 0.064051 11 C s 238 0.040054 9 C s 242 0.040117 9 C s 333 -0.026057 12 C s 349 0.025116 13 C s Vector 11 Occ=2.000000D+00 E=-1.018139D+01 MO Center= -2.6D+00, 1.0D+00, -5.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.414927 3 C s 117 -0.373075 5 C s 60 0.332285 3 C s 118 -0.298819 5 C s 175 0.072170 7 C s 130 0.060011 5 C s 176 0.057769 7 C s 146 0.052191 6 C s 68 0.046307 3 C s 126 -0.043529 5 C s Vector 12 Occ=2.000000D+00 E=-1.018128D+01 MO Center= -2.6D+00, 1.1D+00, -5.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.376274 5 C s 59 0.367515 3 C s 118 0.301450 5 C s 60 0.294353 3 C s 175 -0.155213 7 C s 88 -0.133101 4 C s 176 -0.124304 7 C s 89 -0.106589 4 C s 101 0.044335 4 C s 43 -0.040915 2 C s Vector 13 Occ=2.000000D+00 E=-1.018114D+01 MO Center= -1.4D+00, 1.2D+00, 7.7D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.532382 7 C s 176 0.426343 7 C s 117 0.148840 5 C s 118 0.119297 5 C s 146 -0.100152 6 C s 147 -0.080119 6 C s 59 0.053180 3 C s 60 0.042578 3 C s 180 0.039915 7 C s 184 0.036719 7 C s Vector 14 Occ=2.000000D+00 E=-8.768608D-01 MO Center= 5.7D-02, -1.7D-01, 3.6D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.187615 8 C s 35 0.180033 2 C s 238 0.150623 9 C s 354 0.144255 13 C s 180 0.142603 7 C s 64 0.136307 3 C s 6 0.131411 1 C s 267 0.124793 10 C s 325 0.125147 12 C s 296 0.123298 11 C s Vector 15 Occ=2.000000D+00 E=-8.653273D-01 MO Center= -5.4D-02, 1.6D-01, -3.4D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.154526 3 C s 122 0.152610 5 C s 180 0.150613 7 C s 93 0.149783 4 C s 151 0.149246 6 C s 296 -0.146784 11 C s 354 -0.146864 13 C s 35 0.144460 2 C s 325 -0.143657 12 C s 238 -0.142393 9 C s Vector 16 Occ=2.000000D+00 E=-7.996906D-01 MO Center= -8.5D-02, -2.2D-01, 5.9D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.251017 1 C s 296 -0.174643 11 C s 122 -0.173373 5 C s 209 0.162792 8 C s 35 0.160074 2 C s 93 -0.130347 4 C s 325 -0.130496 12 C s 151 -0.127121 6 C s 267 -0.127175 10 C s 2 -0.094340 1 C s Vector 17 Occ=2.000000D+00 E=-7.570701D-01 MO Center= 9.1D-01, -3.0D-01, 1.8D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 354 -0.238416 13 C s 267 0.233802 10 C s 64 0.160426 3 C s 238 0.160201 9 C s 151 -0.156819 6 C s 325 -0.152456 12 C s 271 0.102096 10 C s 358 -0.100612 13 C s 350 0.089556 13 C s 263 -0.088412 10 C s Vector 18 Occ=2.000000D+00 E=-7.557171D-01 MO Center= -7.8D-01, 4.7D-01, -5.5D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.219179 3 C s 151 -0.217780 6 C s 180 -0.196576 7 C s 93 0.193751 4 C s 238 -0.150130 9 C s 325 0.150582 12 C s 267 -0.129841 10 C s 354 0.128648 13 C s 155 -0.088034 6 C s 68 0.082888 3 C s Vector 19 Occ=2.000000D+00 E=-7.534950D-01 MO Center= 3.5D-03, 1.4D-01, -3.3D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 -0.188591 5 C s 35 0.187378 2 C s 296 0.188100 11 C s 209 -0.186549 8 C s 180 0.171677 7 C s 93 -0.169596 4 C s 238 -0.163713 9 C s 325 0.160678 12 C s 97 -0.084598 4 C s 184 0.084152 7 C s Vector 20 Occ=2.000000D+00 E=-6.899818D-01 MO Center= -1.5D-01, -3.1D-01, 8.7D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.286631 1 C s 122 0.179201 5 C s 296 0.178201 11 C s 64 -0.137475 3 C s 354 -0.136765 13 C s 180 -0.134782 7 C s 238 -0.134301 9 C s 10 0.111496 1 C s 2 -0.104932 1 C s 210 -0.092442 8 C px Vector 21 Occ=2.000000D+00 E=-6.183895D-01 MO Center= 2.3D-01, -3.9D-02, -6.9D-03, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -0.171773 12 C s 238 -0.169164 9 C s 93 0.157747 4 C s 180 0.156526 7 C s 267 0.129468 10 C s 151 -0.113217 6 C s 354 0.109697 13 C s 212 0.097684 8 C pz 64 -0.092808 3 C s 299 -0.086880 11 C pz Vector 22 Occ=2.000000D+00 E=-6.137022D-01 MO Center= -1.7D-01, 1.6D-01, -2.7D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.163238 6 C s 64 0.158952 3 C s 267 0.150917 10 C s 354 0.148445 13 C s 93 -0.144631 4 C s 180 -0.138392 7 C s 325 -0.126958 12 C s 238 -0.121670 9 C s 212 0.085119 8 C pz 299 -0.082667 11 C pz Vector 23 Occ=2.000000D+00 E=-6.070954D-01 MO Center= 8.1D-02, 1.0D-01, -3.0D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 -0.171584 8 C s 35 0.168632 2 C s 296 -0.160457 11 C s 122 0.158837 5 C s 267 0.126448 10 C s 151 -0.125757 6 C s 64 -0.119930 3 C s 354 0.119375 13 C s 130 -0.095565 5 C s 304 0.095934 11 C s Vector 24 Occ=2.000000D+00 E=-5.832924D-01 MO Center= -6.4D-02, -5.9D-02, 1.9D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -0.152836 2 C s 209 -0.149204 8 C s 6 0.142415 1 C s 122 -0.124848 5 C s 296 -0.121531 11 C s 93 0.114432 4 C s 325 0.113668 12 C s 241 -0.082644 9 C pz 10 0.079649 1 C s 182 0.079601 7 C py Vector 25 Occ=2.000000D+00 E=-5.272455D-01 MO Center= 1.5D-01, 1.1D-01, -4.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.101362 11 C px 469 0.083524 23 H s 449 0.081016 21 H s 7 0.079303 1 C px 419 -0.079691 18 H s 210 -0.078607 8 C px 270 -0.078491 10 C pz 66 0.078079 3 C py 439 -0.078415 20 H s 124 -0.075220 5 C py Vector 26 Occ=2.000000D+00 E=-5.154112D-01 MO Center= -1.8D-02, 1.7D-01, -3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.111587 11 C px 124 0.104393 5 C py 419 0.101692 18 H s 469 0.098813 23 H s 6 -0.088811 1 C s 239 -0.082121 9 C px 293 0.081205 11 C px 153 0.080257 6 C py 399 0.078785 16 H s 489 0.076648 25 H s Vector 27 Occ=2.000000D+00 E=-4.785808D-01 MO Center= -4.8D-02, -2.0D-01, 5.3D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.133088 1 C pz 268 -0.115828 10 C px 95 -0.107483 4 C py 299 0.107908 11 C pz 182 -0.106829 7 C py 212 0.107131 8 C pz 326 0.102164 12 C px 355 -0.096211 13 C px 5 0.094944 1 C pz 239 0.093156 9 C px Vector 28 Occ=2.000000D+00 E=-4.696945D-01 MO Center= -4.1D-02, 1.5D-02, -6.9D-04, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 268 0.103337 10 C px 355 0.100966 13 C px 8 0.100101 1 C py 95 -0.093151 4 C py 36 0.089432 2 C px 153 0.084532 6 C py 180 -0.083118 7 C s 182 -0.082365 7 C py 238 -0.082193 9 C s 299 -0.081668 11 C pz Vector 29 Occ=2.000000D+00 E=-4.627556D-01 MO Center= 1.1D-01, 5.5D-02, -1.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 -0.118351 8 C s 35 0.113401 2 C s 296 0.111221 11 C s 122 -0.108107 5 C s 267 -0.104362 10 C s 325 -0.103934 12 C s 354 0.102719 13 C s 151 0.102055 6 C s 238 0.102326 9 C s 93 0.101429 4 C s Vector 30 Occ=2.000000D+00 E=-4.533343D-01 MO Center= -1.8D-02, 1.2D-01, -3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.114347 2 C s 209 0.109137 8 C s 326 0.105551 12 C px 270 -0.102485 10 C pz 357 -0.088696 13 C pz 122 -0.087758 5 C s 154 0.087455 6 C pz 65 0.086136 3 C px 67 0.085487 3 C pz 296 -0.083468 11 C s Vector 31 Occ=2.000000D+00 E=-4.294208D-01 MO Center= 1.9D+00, -7.4D-01, 5.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 328 0.153803 12 C pz 241 0.145307 9 C pz 479 0.124909 24 H s 270 0.116093 10 C pz 449 -0.112947 21 H s 324 0.107816 12 C pz 357 0.106337 13 C pz 237 0.101891 9 C pz 478 0.096427 24 H s 326 0.095915 12 C px Vector 32 Occ=2.000000D+00 E=-4.289665D-01 MO Center= -1.8D+00, 9.0D-01, -9.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.134096 4 C pz 94 0.128573 4 C px 181 0.126327 7 C px 409 -0.126107 17 H s 183 0.122813 7 C pz 439 0.112754 20 H s 153 0.110171 6 C py 66 0.100503 3 C py 408 -0.096424 17 H s 92 0.094213 4 C pz Vector 33 Occ=2.000000D+00 E=-4.242294D-01 MO Center= 2.4D-01, -1.3D-01, 3.0D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 -0.143776 8 C px 297 -0.141847 11 C px 7 0.139119 1 C px 37 0.122268 2 C py 124 0.105370 5 C py 293 -0.099025 11 C px 469 -0.097791 23 H s 206 -0.096721 8 C px 3 0.093588 1 C px 214 -0.090108 8 C px Vector 34 Occ=2.000000D+00 E=-4.210200D-01 MO Center= -3.6D-01, -1.8D-01, 4.6D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.144659 1 C py 66 -0.102816 3 C py 4 0.100108 1 C py 36 0.094456 2 C px 12 0.091641 1 C py 399 0.091776 16 H s 124 -0.089686 5 C py 210 -0.089947 8 C px 357 0.088906 13 C pz 297 -0.084844 11 C px Vector 35 Occ=2.000000D+00 E=-3.990752D-01 MO Center= -2.4D-01, -5.0D-01, 1.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.193615 1 C pz 13 0.139893 1 C pz 5 0.136685 1 C pz 389 0.136084 15 H s 379 -0.130290 14 H s 239 -0.105790 9 C px 388 0.101054 15 H s 181 -0.100044 7 C px 378 -0.096793 14 H s 268 0.092220 10 C px Vector 36 Occ=2.000000D+00 E=-3.807593D-01 MO Center= 1.3D-01, 1.5D-01, -6.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.119132 2 C s 217 0.116921 8 C s 124 -0.103303 5 C py 298 -0.102465 11 C py 356 -0.098249 13 C py 152 -0.093485 6 C px 240 -0.088804 9 C py 269 -0.087809 10 C py 66 -0.083626 3 C py 183 0.080604 7 C pz Vector 37 Occ=2.000000D+00 E=-3.717150D-01 MO Center= -4.3D-02, -3.5D-02, 1.7D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 327 -0.116311 12 C py 9 0.110953 1 C pz 304 -0.105618 11 C s 125 -0.104097 5 C pz 269 -0.103968 10 C py 130 0.101483 5 C s 389 0.088201 15 H s 152 0.087191 6 C px 379 -0.087135 14 H s 299 -0.085379 11 C pz Vector 38 Occ=2.000000D+00 E=-3.593193D-01 MO Center= 8.0D-02, 1.2D-01, -3.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.113153 1 C py 123 -0.113067 5 C px 268 -0.110138 10 C px 239 0.107731 9 C px 297 0.101351 11 C px 181 -0.094695 7 C px 154 0.087356 6 C pz 355 0.086961 13 C px 65 -0.086513 3 C px 210 -0.083640 8 C px Vector 39 Occ=2.000000D+00 E=-3.506268D-01 MO Center= 2.9D-01, -7.9D-02, -6.4D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.107472 1 C px 182 -0.105456 7 C py 37 0.100245 2 C py 124 -0.100063 5 C py 328 0.097979 12 C pz 212 0.095786 8 C pz 270 0.092920 10 C pz 66 -0.088132 3 C py 241 -0.088451 9 C pz 489 -0.087038 25 H s Vector 40 Occ=2.000000D+00 E=-3.483929D-01 MO Center= -2.8D-01, 1.9D-01, -1.9D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.106097 2 C py 212 -0.105539 8 C pz 299 0.104365 11 C pz 241 0.101142 9 C pz 95 0.100633 4 C py 182 -0.098512 7 C py 125 -0.095143 5 C pz 153 0.094625 6 C py 357 0.088763 13 C pz 429 0.088883 19 H s Vector 41 Occ=2.000000D+00 E=-3.407949D-01 MO Center= -1.3D-01, -1.9D-01, 5.3D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.125270 1 C px 355 0.118763 13 C px 210 -0.112945 8 C px 36 -0.104116 2 C px 65 0.103776 3 C px 326 -0.096339 12 C px 38 -0.091485 2 C pz 3 0.085997 1 C px 351 0.084710 13 C px 94 -0.083687 4 C px Vector 42 Occ=2.000000D+00 E=-2.704260D-01 MO Center= 3.8D-01, -6.6D-02, -1.5D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 327 -0.161690 12 C py 240 0.158362 9 C py 331 -0.141273 12 C py 244 0.138662 9 C py 323 -0.106877 12 C py 236 0.104959 9 C py 94 -0.102489 4 C px 183 -0.100536 7 C pz 181 0.097084 7 C px 96 0.096132 4 C pz Vector 43 Occ=2.000000D+00 E=-2.677233D-01 MO Center= 2.4D-01, 1.9D-02, -2.1D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 0.158527 10 C py 356 -0.157559 13 C py 273 0.138879 10 C py 360 -0.135308 13 C py 265 0.104864 10 C py 352 -0.104352 13 C py 327 -0.097243 12 C py 240 0.096135 9 C py 183 0.094330 7 C pz 67 -0.093113 3 C pz Vector 44 Occ=2.000000D+00 E=-2.655144D-01 MO Center= -4.2D-01, 2.5D-01, -2.9D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 211 0.122733 8 C py 65 0.118998 3 C px 298 -0.118568 11 C py 356 0.117308 13 C py 152 -0.113562 6 C px 154 0.111236 6 C pz 269 -0.110189 10 C py 360 0.108763 13 C py 69 0.108164 3 C px 67 -0.106413 3 C pz Vector 45 Occ=2.000000D+00 E=-2.525509D-01 MO Center= -7.6D-02, 5.7D-02, -7.0D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 211 -0.140006 8 C py 298 0.140465 11 C py 36 0.130733 2 C px 302 0.124259 11 C py 240 -0.122190 9 C py 215 -0.117435 8 C py 125 0.104950 5 C pz 123 -0.104017 5 C px 244 -0.104492 9 C py 38 -0.103098 2 C pz Vector 46 Occ=0.000000D+00 E=-2.990639D-02 MO Center= 8.5D-02, -3.9D-02, -5.9D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -0.319275 10 C py 364 -0.305603 13 C py 75 0.303781 3 C pz 160 -0.304402 6 C px 219 0.278002 8 C py 101 -0.265276 4 C s 333 -0.261818 12 C s 10 -0.260112 1 C s 46 -0.237605 2 C pz 133 -0.238115 5 C pz Vector 47 Occ=0.000000D+00 E=-2.735703D-02 MO Center= 1.3D+00, -6.2D-01, -2.6D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.845984 5 C s 304 0.662321 11 C s 248 0.419649 9 C py 43 0.377910 2 C s 381 -0.339909 14 H s 335 0.332716 12 C py 74 -0.292123 3 C py 244 0.292671 9 C py 331 0.282293 12 C py 159 -0.280133 6 C s Vector 48 Occ=0.000000D+00 E=-2.645874D-02 MO Center= -1.3D+00, 6.6D-01, 1.8D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.538021 11 C s 191 -0.336896 7 C pz 391 -0.325816 15 H s 189 0.323696 7 C px 102 0.292497 4 C px 46 0.286537 2 C pz 217 0.275930 8 C s 104 -0.260784 4 C pz 248 -0.224496 9 C py 218 0.220749 8 C px Vector 49 Occ=0.000000D+00 E=-1.362725D-02 MO Center= -3.8D-02, 1.4D-01, -2.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 -0.516416 12 C s 101 0.486364 4 C s 44 0.431301 2 C px 364 0.424182 13 C py 219 -0.421065 8 C py 306 -0.351254 11 C py 73 -0.347278 3 C px 277 0.342941 10 C py 162 0.327476 6 C pz 132 0.303474 5 C py Vector 50 Occ=0.000000D+00 E=-8.012841D-03 MO Center= 2.3D-01, 3.2D-01, -8.8D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 4.867292 11 C s 130 4.825376 5 C s 45 1.982026 2 C py 218 1.980969 8 C px 363 -1.826069 13 C px 217 1.550098 8 C s 43 1.540580 2 C s 74 -1.506978 3 C py 278 -1.427491 10 C pz 461 -1.291458 22 H s Vector 51 Occ=0.000000D+00 E= 1.480092D-03 MO Center= 2.1D-01, 6.0D-01, -1.7D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 3.682616 8 C px 130 -2.986783 5 C s 304 2.928238 11 C s 45 -2.893702 2 C py 275 -2.300382 10 C s 159 2.278175 6 C s 44 2.247683 2 C px 43 -2.102989 2 C s 217 2.096050 8 C s 411 1.575656 17 H s Vector 52 Occ=0.000000D+00 E= 9.589726D-03 MO Center= 2.8D-01, 3.3D-01, -6.9D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 -3.080107 12 C s 101 2.871672 4 C s 461 -1.941146 22 H s 130 -1.893243 5 C s 431 1.841711 19 H s 72 1.830457 3 C s 362 -1.759150 13 C s 441 1.757821 20 H s 304 1.743770 11 C s 451 -1.732757 21 H s Vector 53 Occ=0.000000D+00 E= 1.064244D-02 MO Center= -4.6D-01, -7.0D-01, 1.7D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.211792 4 C s 159 -2.184424 6 C s 275 -2.050544 10 C s 74 -1.921316 3 C py 333 1.843869 12 C s 401 -1.815775 16 H s 305 -1.770535 11 C px 421 1.724525 18 H s 471 1.703222 23 H s 491 -1.653770 25 H s Vector 54 Occ=0.000000D+00 E= 1.927126D-02 MO Center= 2.5D-01, 4.8D-01, -1.3D-01, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 481 2.731852 24 H s 411 2.672130 17 H s 461 -2.182292 22 H s 431 -2.115045 19 H s 278 -1.894449 10 C pz 161 1.607156 6 C py 336 -1.495079 12 C pz 421 1.457687 18 H s 104 1.420568 4 C pz 102 1.375173 4 C px Vector 55 Occ=0.000000D+00 E= 2.969371D-02 MO Center= 1.5D+00, -5.4D-01, -1.2D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 8.856810 8 C s 218 7.995404 8 C px 304 7.823755 11 C s 333 -7.686624 12 C s 130 -6.779499 5 C s 305 -5.959093 11 C px 471 4.985557 23 H s 72 4.732081 3 C s 45 -4.283932 2 C py 451 -4.120261 21 H s Vector 56 Occ=0.000000D+00 E= 2.977694D-02 MO Center= -1.3D+00, 8.2D-01, 2.4D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.288642 2 C s 101 -8.970968 4 C s 130 4.702536 5 C s 333 -4.547859 12 C s 421 4.555022 18 H s 441 -4.264753 20 H s 44 -4.215939 2 C px 132 -4.075118 5 C py 217 3.535969 8 C s 45 3.477768 2 C py Vector 57 Occ=0.000000D+00 E= 3.276141D-02 MO Center= -4.0D-01, -9.1D-01, 2.7D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 4.549399 1 C pz 333 4.137835 12 C s 391 -4.043191 15 H s 381 3.935347 14 H s 101 -3.747100 4 C s 304 -3.640221 11 C s 336 -3.610802 12 C pz 130 3.493329 5 C s 217 -3.320051 8 C s 43 2.950406 2 C s Vector 58 Occ=0.000000D+00 E= 4.241707D-02 MO Center= 7.0D-02, 1.8D-01, -1.5D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 3.219733 20 H s 451 -3.021199 21 H s 481 -2.985595 24 H s 411 2.963369 17 H s 401 -2.737280 16 H s 491 2.463703 25 H s 365 -2.409689 13 C pz 431 -2.418909 19 H s 336 2.348973 12 C pz 278 2.329876 10 C pz Vector 59 Occ=0.000000D+00 E= 4.706181D-02 MO Center= 3.0D-01, 6.5D-01, -1.8D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 461 3.940643 22 H s 491 3.871176 25 H s 431 3.798605 19 H s 401 3.644313 16 H s 278 3.365183 10 C pz 304 -3.176085 11 C s 130 -3.156428 5 C s 451 -3.158340 21 H s 74 3.130805 3 C py 333 -2.985546 12 C s Vector 60 Occ=0.000000D+00 E= 5.699801D-02 MO Center= 1.5D-01, 4.2D-01, -1.7D-01, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 421 3.665282 18 H s 411 -3.247740 17 H s 431 -3.070431 19 H s 471 -3.037170 23 H s 461 2.843584 22 H s 481 2.445860 24 H s 401 2.380684 16 H s 451 -2.215190 21 H s 132 -2.001354 5 C py 441 1.978720 20 H s Vector 61 Occ=0.000000D+00 E= 5.793794D-02 MO Center= 5.0D-03, -3.0D-01, 5.5D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 6.816363 5 C s 304 6.342704 11 C s 481 -3.793568 24 H s 471 3.579459 23 H s 246 -3.445752 9 C s 305 -3.445351 11 C px 336 3.375199 12 C pz 72 -3.348498 3 C s 188 -3.346032 7 C s 362 -3.325809 13 C s Vector 62 Occ=0.000000D+00 E= 6.190611D-02 MO Center= 2.9D-01, 6.8D-01, -1.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 7.675968 5 C s 304 6.862536 11 C s 188 -4.421489 7 C s 159 -4.266956 6 C s 275 -4.147623 10 C s 246 -4.110132 9 C s 278 -4.000320 10 C pz 441 3.703804 20 H s 451 3.669689 21 H s 162 3.543538 6 C pz Vector 63 Occ=0.000000D+00 E= 7.318994D-02 MO Center= -3.0D-01, -6.1D-01, 1.9D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 491 4.767687 25 H s 401 4.681075 16 H s 159 3.966357 6 C s 275 3.865964 10 C s 336 3.462487 12 C pz 481 -3.377922 24 H s 365 -3.336945 13 C pz 103 -3.318087 4 C py 362 -3.188624 13 C s 411 -3.151036 17 H s Vector 64 Occ=0.000000D+00 E= 7.840712D-02 MO Center= 5.5D-02, 2.0D-01, -9.0D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -6.196160 11 C s 130 5.691385 5 C s 218 -5.332158 8 C px 72 -4.903302 3 C s 362 4.923539 13 C s 217 -4.127563 8 C s 43 4.040582 2 C s 275 3.976135 10 C s 246 3.872608 9 C s 45 3.728703 2 C py Vector 65 Occ=0.000000D+00 E= 8.262699D-02 MO Center= -3.9D-02, -1.1D-01, 1.0D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 6.256145 8 C px 391 -5.913748 15 H s 381 5.666481 14 H s 45 -5.083588 2 C py 17 4.779610 1 C pz 333 -4.739665 12 C s 101 4.715466 4 C s 362 -4.536485 13 C s 72 4.073183 3 C s 441 3.503911 20 H s Vector 66 Occ=0.000000D+00 E= 9.631886D-02 MO Center= 5.7D-01, -1.7D-01, 1.9D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 14.274021 5 C s 43 10.247317 2 C s 101 -6.464626 4 C s 188 -5.698819 7 C s 72 -5.541218 3 C s 304 -5.565474 11 C s 132 -4.393706 5 C py 362 4.056522 13 C s 104 -3.518714 4 C pz 431 -3.389026 19 H s Vector 67 Occ=0.000000D+00 E= 9.686212D-02 MO Center= -3.5D-01, 7.2D-01, -3.6D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 16.306570 11 C s 217 13.052042 8 C s 130 9.494379 5 C s 43 9.085834 2 C s 246 -9.021840 9 C s 333 -7.470364 12 C s 188 -7.218793 7 C s 159 -5.890680 6 C s 45 5.304093 2 C py 101 -5.193535 4 C s Vector 68 Occ=0.000000D+00 E= 1.012971D-01 MO Center= -1.2D-01, -4.4D-01, 2.0D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 12.947324 5 C s 304 12.660252 11 C s 333 10.579226 12 C s 101 9.932169 4 C s 363 -9.692028 13 C px 74 -8.268710 3 C py 45 6.306174 2 C py 218 5.874351 8 C px 73 5.699549 3 C px 220 -5.006830 8 C pz Vector 69 Occ=0.000000D+00 E= 1.064179D-01 MO Center= -4.7D-01, -9.4D-01, 1.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.031693 6 C s 275 -11.308973 10 C s 218 8.415925 8 C px 45 -8.201113 2 C py 15 6.962049 1 C px 365 6.934308 13 C pz 101 -6.881338 4 C s 333 6.771627 12 C s 103 -6.314941 4 C py 75 6.109365 3 C pz Vector 70 Occ=0.000000D+00 E= 1.102968D-01 MO Center= 1.8D-01, -9.2D-02, 5.1D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 25.044914 11 C s 217 13.295934 8 C s 246 -10.503904 9 C s 275 -9.129378 10 C s 218 8.338728 8 C px 362 -8.127699 13 C s 278 -7.054326 10 C pz 305 -5.304704 11 C px 336 4.690980 12 C pz 461 -4.078764 22 H s Vector 71 Occ=0.000000D+00 E= 1.105750D-01 MO Center= -4.5D-02, 2.7D-01, -7.3D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 29.343919 5 C s 43 17.032097 2 C s 304 -15.929681 11 C s 72 -11.623550 3 C s 188 -11.323905 7 C s 217 -10.289482 8 C s 362 8.646498 13 C s 159 -8.459657 6 C s 44 -7.254700 2 C px 45 7.143149 2 C py Vector 72 Occ=0.000000D+00 E= 1.141202D-01 MO Center= 6.5D-01, 5.8D-01, -3.1D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 -12.440826 8 C px 45 11.778237 2 C py 15 -10.573428 1 C px 159 -7.569367 6 C s 275 6.440482 10 C s 73 -5.315003 3 C px 219 -5.123345 8 C py 16 4.136770 1 C py 363 -3.885244 13 C px 103 3.789005 4 C py Vector 73 Occ=0.000000D+00 E= 1.152989D-01 MO Center= -1.6D-01, 3.5D-01, 2.5D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.630321 4 C s 333 8.069863 12 C s 275 -6.784637 10 C s 159 -5.389595 6 C s 43 -4.184754 2 C s 307 -3.905188 11 C pz 217 -3.717946 8 C s 133 3.645922 5 C pz 381 -3.234738 14 H s 44 3.137414 2 C px Vector 74 Occ=0.000000D+00 E= 1.198860D-01 MO Center= -1.5D+00, 1.0D+00, -7.6D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 5.732266 8 C px 411 5.194489 17 H s 104 4.721617 4 C pz 333 -4.566187 12 C s 217 4.369889 8 C s 451 -4.024223 21 H s 189 3.922373 7 C px 17 -3.650143 1 C pz 275 -3.482951 10 C s 131 3.359294 5 C px Vector 75 Occ=0.000000D+00 E= 1.200633D-01 MO Center= 1.9D+00, -1.8D-01, 6.0D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 481 5.248826 24 H s 44 -4.595840 2 C px 336 -4.589092 12 C pz 17 4.533387 1 C pz 101 -4.010674 4 C s 305 -4.020180 11 C px 247 -3.919623 9 C px 43 3.519423 2 C s 441 -3.462465 20 H s 159 -3.335309 6 C s Vector 76 Occ=0.000000D+00 E= 1.226324D-01 MO Center= 4.1D-01, -3.9D-01, 2.9D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 15.071528 11 C s 130 -11.209587 5 C s 275 -9.852667 10 C s 246 -8.647136 9 C s 159 8.424528 6 C s 217 7.182188 8 C s 305 -7.049517 11 C px 188 6.582970 7 C s 276 -5.581176 10 C px 131 -5.042051 5 C px Vector 77 Occ=0.000000D+00 E= 1.234973D-01 MO Center= -4.8D-01, 1.5D-01, -2.4D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 10.117043 5 C s 43 8.449685 2 C s 188 -6.549134 7 C s 217 6.397030 8 C s 159 -6.240263 6 C s 304 5.529662 11 C s 131 5.228235 5 C px 333 -4.709676 12 C s 102 -3.968176 4 C px 421 3.907446 18 H s Vector 78 Occ=0.000000D+00 E= 1.248212D-01 MO Center= 1.6D-01, 4.7D-01, -1.3D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 16.837693 12 C s 101 16.712481 4 C s 217 -14.544509 8 C s 43 -14.043342 2 C s 334 -7.500028 12 C px 102 6.453175 4 C px 278 -6.055241 10 C pz 431 -5.756645 19 H s 461 -5.581545 22 H s 411 5.501865 17 H s Vector 79 Occ=0.000000D+00 E= 1.284083D-01 MO Center= -6.2D-01, 7.6D-01, 7.3D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 27.130641 5 C s 43 17.212890 2 C s 304 15.972976 11 C s 101 -14.589988 4 C s 188 -13.759501 7 C s 45 11.266528 2 C py 72 -11.008936 3 C s 132 -10.148889 5 C py 217 9.511525 8 C s 333 -8.204922 12 C s Vector 80 Occ=0.000000D+00 E= 1.288970D-01 MO Center= 1.0D+00, 3.5D-01, -3.6D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 22.797951 11 C s 218 20.560554 8 C px 217 15.244258 8 C s 275 -15.150888 10 C s 45 -13.573405 2 C py 362 -13.604472 13 C s 246 -13.097202 9 C s 333 -13.028398 12 C s 159 12.905419 6 C s 305 -12.782998 11 C px Vector 81 Occ=0.000000D+00 E= 1.344089D-01 MO Center= 2.2D-01, 7.2D-01, -1.2D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.234790 4 C s 333 -16.608428 12 C s 304 13.300990 11 C s 130 -12.583190 5 C s 43 -11.660878 2 C s 217 11.255080 8 C s 362 -10.605472 13 C s 72 10.409940 3 C s 336 10.006376 12 C pz 441 8.640284 20 H s Vector 82 Occ=0.000000D+00 E= 1.373685D-01 MO Center= 9.1D-02, -7.3D-02, -9.9D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 16.033275 12 C s 101 14.627672 4 C s 451 8.854500 21 H s 130 8.732177 5 C s 159 -8.772595 6 C s 275 -8.268646 10 C s 441 7.797344 20 H s 217 -7.498877 8 C s 249 7.531864 9 C pz 304 6.822087 11 C s Vector 83 Occ=0.000000D+00 E= 1.383838D-01 MO Center= -4.5D-01, -9.3D-01, 2.6D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.557401 4 C s 333 10.331204 12 C s 43 -9.321199 2 C s 217 -8.825944 8 C s 363 -5.938641 13 C px 74 -5.350720 3 C py 16 -4.564804 1 C py 381 -4.581751 14 H s 391 -4.500301 15 H s 44 3.867954 2 C px Vector 84 Occ=0.000000D+00 E= 1.462648D-01 MO Center= -2.7D-02, -3.5D-02, 1.1D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.831261 4 C s 218 8.962127 8 C px 333 -8.711941 12 C s 44 8.477295 2 C px 162 6.470618 6 C pz 17 -6.178332 1 C pz 391 5.942917 15 H s 278 5.755211 10 C pz 381 -5.168008 14 H s 130 4.812011 5 C s Vector 85 Occ=0.000000D+00 E= 1.478360D-01 MO Center= -2.9D-01, -7.0D-01, 1.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 10.107620 1 C pz 381 9.027897 14 H s 391 -8.754502 15 H s 333 3.842292 12 C s 441 3.595644 20 H s 220 -3.442468 8 C pz 451 -3.153564 21 H s 188 -2.901472 7 C s 335 2.898474 12 C py 44 -2.670054 2 C px Vector 86 Occ=0.000000D+00 E= 1.492528D-01 MO Center= -1.8D-01, -3.2D-01, -1.9D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.816316 10 C s 159 14.264093 6 C s 304 -13.783792 11 C s 130 -13.148318 5 C s 333 -11.691540 12 C s 246 11.056877 9 C s 188 10.393759 7 C s 101 -9.354233 4 C s 278 7.985393 10 C pz 131 -7.149574 5 C px Vector 87 Occ=0.000000D+00 E= 1.559444D-01 MO Center= 9.4D-02, 3.3D-01, -5.0D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 -13.028517 12 C s 101 12.891349 4 C s 275 9.667047 10 C s 159 -9.462493 6 C s 307 8.349770 11 C pz 133 6.557486 5 C pz 132 6.102282 5 C py 72 5.523304 3 C s 276 5.446832 10 C px 161 -4.385704 6 C py Vector 88 Occ=0.000000D+00 E= 1.624201D-01 MO Center= 3.2D-01, 4.1D-01, -9.6D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 22.294188 5 C s 304 20.155160 11 C s 72 -11.286955 3 C s 362 -10.739049 13 C s 188 -9.196512 7 C s 278 -8.369210 10 C pz 246 -8.089043 9 C s 132 -6.793085 5 C py 220 -6.593000 8 C pz 162 6.501072 6 C pz Vector 89 Occ=0.000000D+00 E= 1.665403D-01 MO Center= -2.0D-01, -5.7D-01, 1.6D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 17.843246 11 C s 130 17.600361 5 C s 333 -10.236861 12 C s 101 -9.376235 4 C s 217 9.320529 8 C s 362 -9.193889 13 C s 43 8.767330 2 C s 336 8.758673 12 C pz 72 -8.364865 3 C s 103 -6.995294 4 C py Vector 90 Occ=0.000000D+00 E= 1.700843D-01 MO Center= -1.9D-01, -2.9D-01, 7.2D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 4.957989 5 C s 17 4.149638 1 C pz 381 4.060986 14 H s 15 -3.922054 1 C px 391 -3.920255 15 H s 304 -3.620812 11 C s 188 -3.470483 7 C s 333 3.320110 12 C s 16 3.207583 1 C py 246 2.964948 9 C s Vector 91 Occ=0.000000D+00 E= 1.730555D-01 MO Center= -6.1D-02, 8.7D-02, -5.9D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 18.871414 11 C s 130 -15.047636 5 C s 43 -11.030598 2 C s 217 10.688118 8 C s 362 -9.766161 13 C s 101 8.881409 4 C s 333 -8.832346 12 C s 72 7.523146 3 C s 246 -6.642888 9 C s 305 -5.766127 11 C px Vector 92 Occ=0.000000D+00 E= 1.789716D-01 MO Center= 7.4D-02, 6.9D-01, -1.8D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 24.169333 5 C s 304 23.870771 11 C s 362 -12.427237 13 C s 72 -12.111869 3 C s 334 -11.979591 12 C px 103 -11.619294 4 C py 188 -7.311807 7 C s 246 -7.172378 9 C s 102 5.305334 4 C px 101 -5.269070 4 C s Vector 93 Occ=0.000000D+00 E= 1.801387D-01 MO Center= 3.4D-01, -8.6D-02, 7.4D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 491 7.373713 25 H s 401 -6.836128 16 H s 333 6.775513 12 C s 365 -6.515032 13 C pz 481 -5.945795 24 H s 75 -5.232677 3 C pz 218 -5.185471 8 C px 411 5.157634 17 H s 104 4.978968 4 C pz 305 -4.997191 11 C px Vector 94 Occ=0.000000D+00 E= 1.838730D-01 MO Center= -1.5D-01, 9.4D-03, -6.4D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 26.601336 4 C s 333 24.619067 12 C s 304 15.616847 11 C s 130 14.594220 5 C s 275 -13.805136 10 C s 159 -13.586511 6 C s 43 -13.448408 2 C s 217 -12.881253 8 C s 362 -12.086363 13 C s 72 -11.171473 3 C s Vector 95 Occ=0.000000D+00 E= 1.908290D-01 MO Center= 2.2D-01, 3.3D-01, -7.7D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -16.842886 11 C s 130 15.393504 5 C s 333 14.634788 12 C s 101 -12.906280 4 C s 275 -10.959790 10 C s 159 10.138029 6 C s 103 -9.717734 4 C py 362 9.093155 13 C s 217 -8.917449 8 C s 334 8.784301 12 C px Vector 96 Occ=0.000000D+00 E= 1.927711D-01 MO Center= 8.4D-02, 3.5D-01, -4.2D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 22.122115 6 C s 275 -20.319011 10 C s 307 -11.128284 11 C pz 304 10.111930 11 C s 188 9.677143 7 C s 133 -9.611529 5 C pz 130 -9.420349 5 C s 246 -9.405900 9 C s 101 -9.299540 4 C s 218 8.864223 8 C px Vector 97 Occ=0.000000D+00 E= 2.010720D-01 MO Center= 1.6D-01, 1.6D-01, -8.1D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.064120 10 C s 159 18.726714 6 C s 217 -15.988352 8 C s 43 -14.815398 2 C s 307 14.575622 11 C pz 133 -11.568771 5 C pz 246 11.581239 9 C s 103 -11.202572 4 C py 334 -10.479942 12 C px 188 9.560848 7 C s Vector 98 Occ=0.000000D+00 E= 2.090723D-01 MO Center= -2.4D-01, -2.7D-01, 5.2D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.352303 4 C s 333 17.911984 12 C s 43 -16.501326 2 C s 217 -14.929009 8 C s 363 -9.672563 13 C px 74 -8.269250 3 C py 334 -7.535884 12 C px 219 6.832147 8 C py 362 -6.808119 13 C s 304 6.707809 11 C s Vector 99 Occ=0.000000D+00 E= 2.132068D-01 MO Center= 2.1D-01, 3.0D-01, -9.3D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 47.097545 5 C s 304 -46.708083 11 C s 362 25.381490 13 C s 72 -24.455828 3 C s 217 -23.805283 8 C s 43 23.643771 2 C s 188 -20.984768 7 C s 246 19.915446 9 C s 333 16.594079 12 C s 101 -12.992189 4 C s Vector 100 Occ=0.000000D+00 E= 2.165296D-01 MO Center= -1.8D-02, 9.6D-02, -5.9D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 35.413415 4 C s 333 33.243415 12 C s 159 -30.984599 6 C s 275 -30.783332 10 C s 307 -20.620397 11 C pz 133 15.321458 5 C pz 132 13.987378 5 C py 103 13.907015 4 C py 276 -13.763642 10 C px 336 -11.833302 12 C pz Vector 101 Occ=0.000000D+00 E= 2.301666D-01 MO Center= 3.7D-01, 1.8D-01, 2.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 -40.088580 12 C s 218 36.660136 8 C px 217 28.754199 8 C s 304 27.070343 11 C s 362 -21.675600 13 C s 101 20.449143 4 C s 45 -19.581964 2 C py 44 17.213285 2 C px 72 14.274130 3 C s 246 -13.403657 9 C s Vector 102 Occ=0.000000D+00 E= 2.306014D-01 MO Center= -2.9D-02, 4.0D-01, -3.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 56.353148 5 C s 304 46.262238 11 C s 43 41.247632 2 C s 101 -40.094232 4 C s 188 -33.764330 7 C s 246 -29.491186 9 C s 217 27.919374 8 C s 45 26.243805 2 C py 72 -24.066214 3 C s 159 -22.375375 6 C s Vector 103 Occ=0.000000D+00 E= 2.331928D-01 MO Center= -6.9D-02, -6.1D-01, 1.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 36.119131 8 C px 333 -31.840101 12 C s 304 27.848476 11 C s 15 23.760240 1 C px 217 23.377663 8 C s 362 -21.630360 13 C s 45 -21.430880 2 C py 101 20.416908 4 C s 275 -19.947227 10 C s 44 18.760412 2 C px Vector 104 Occ=0.000000D+00 E= 2.352630D-01 MO Center= -3.4D-01, -6.7D-02, 2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 36.281575 12 C s 101 -30.405890 4 C s 130 -25.161570 5 C s 159 24.928116 6 C s 218 -19.445198 8 C px 188 17.682112 7 C s 162 -17.484082 6 C pz 160 -15.809124 6 C px 133 -15.312356 5 C pz 15 -14.653037 1 C px Vector 105 Occ=0.000000D+00 E= 2.368593D-01 MO Center= 1.1D-01, -1.7D-01, -1.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -34.659643 10 C s 43 32.962596 2 C s 217 30.398778 8 C s 304 28.818624 11 C s 246 -26.291902 9 C s 159 -23.219423 6 C s 130 22.920665 5 C s 101 -22.136734 4 C s 188 -20.955546 7 C s 307 -18.508662 11 C pz Vector 106 Occ=0.000000D+00 E= 2.455818D-01 MO Center= 2.0D-01, -3.7D-01, 7.6D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 44.283091 11 C s 217 34.292876 8 C s 130 -30.651604 5 C s 333 -27.688640 12 C s 72 17.224850 3 C s 336 16.020971 12 C pz 362 -15.865662 13 C s 103 14.335382 4 C py 43 -13.164765 2 C s 15 -11.121159 1 C px Vector 107 Occ=0.000000D+00 E= 2.461076D-01 MO Center= -1.5D-01, -1.4D-01, 4.1D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -44.727316 6 C s 275 41.407295 10 C s 130 40.918886 5 C s 304 -30.186882 11 C s 188 -29.749823 7 C s 43 27.624335 2 C s 218 -27.158913 8 C px 45 26.099767 2 C py 246 22.152802 9 C s 44 -19.102855 2 C px Vector 108 Occ=0.000000D+00 E= 2.463117D-01 MO Center= -4.8D-01, -2.5D-01, 2.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 32.494002 4 C s 43 -26.060478 2 C s 159 -21.972916 6 C s 130 -19.777530 5 C s 275 19.732503 10 C s 218 -17.878973 8 C px 246 13.663807 9 C s 334 -13.058191 12 C px 15 -12.601219 1 C px 103 11.235541 4 C py Vector 109 Occ=0.000000D+00 E= 2.590520D-01 MO Center= 1.0D-01, 2.4D-01, -6.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.538058 2 C s 217 12.811352 8 C s 101 -10.788883 4 C s 363 9.964246 13 C px 333 -9.322091 12 C s 362 8.952341 13 C s 72 7.980981 3 C s 73 -7.561716 3 C px 74 7.547247 3 C py 103 6.281627 4 C py Vector 110 Occ=0.000000D+00 E= 2.682630D-01 MO Center= -4.0D-01, -8.5D-01, 2.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 -25.536781 12 C s 101 24.154134 4 C s 275 21.612276 10 C s 17 -21.310248 1 C pz 159 -20.947370 6 C s 15 -18.871555 1 C px 307 15.291873 11 C pz 220 13.331001 8 C pz 217 12.603467 8 C s 43 -11.886283 2 C s Vector 111 Occ=0.000000D+00 E= 2.720087D-01 MO Center= -7.8D-02, -1.5D-01, 4.2D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 56.623252 5 C s 304 56.102146 11 C s 72 -44.649270 3 C s 362 -44.598613 13 C s 103 -42.657571 4 C py 363 -42.419877 13 C px 334 -33.504139 12 C px 73 32.289356 3 C px 43 -32.085319 2 C s 217 -31.335734 8 C s Vector 112 Occ=0.000000D+00 E= 2.814608D-01 MO Center= 7.4D-02, 2.3D-01, -4.1D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 45.187475 4 C s 333 43.404977 12 C s 159 -28.813636 6 C s 275 -28.601431 10 C s 307 -20.196987 11 C pz 133 15.404439 5 C pz 276 -15.038145 10 C px 43 -14.472746 2 C s 217 -13.297691 8 C s 160 12.597314 6 C px Vector 113 Occ=0.000000D+00 E= 2.828885D-01 MO Center= -3.8D-02, -5.9D-02, 2.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 28.972539 5 C s 304 -27.561045 11 C s 275 27.091994 10 C s 159 -26.072634 6 C s 188 -19.789549 7 C s 246 18.992391 9 C s 307 15.804962 11 C pz 43 15.326529 2 C s 276 14.363804 10 C px 133 12.713864 5 C pz Vector 114 Occ=0.000000D+00 E= 2.879359D-01 MO Center= -2.5D-01, -4.8D-01, 1.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 30.035468 4 C s 333 23.928943 12 C s 43 -22.182738 2 C s 217 -17.472840 8 C s 363 -13.728647 13 C px 74 -11.199960 3 C py 334 -9.649317 12 C px 102 9.590287 4 C px 104 9.274248 4 C pz 304 8.629830 11 C s Vector 115 Occ=0.000000D+00 E= 2.892839D-01 MO Center= 8.6D-02, 5.4D-02, -5.9D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 24.872592 5 C s 304 -24.123033 11 C s 333 20.821079 12 C s 217 -20.650996 8 C s 43 15.832352 2 C s 218 -14.704552 8 C px 305 14.130380 11 C px 72 -13.568457 3 C s 362 13.433774 13 C s 132 -12.717787 5 C py Vector 116 Occ=0.000000D+00 E= 2.951101D-01 MO Center= 2.6D-02, 2.9D-02, 5.4D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 40.445046 2 C s 217 39.440561 8 C s 101 -23.090998 4 C s 333 -21.363778 12 C s 159 -20.250990 6 C s 275 -20.320210 10 C s 334 19.703710 12 C px 103 19.222505 4 C py 188 -17.520456 7 C s 246 -16.912070 9 C s Vector 117 Occ=0.000000D+00 E= 3.023289D-01 MO Center= 3.1D-01, 4.2D-01, -1.6D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 26.407636 8 C px 15 22.996418 1 C px 275 -22.826271 10 C s 159 22.553029 6 C s 45 -22.199503 2 C py 362 -21.855295 13 C s 72 21.467913 3 C s 304 20.548718 11 C s 246 -18.087080 9 C s 130 -17.884016 5 C s Vector 118 Occ=0.000000D+00 E= 3.098725D-01 MO Center= 2.9D-01, 9.8D-01, -2.1D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 28.484342 5 C s 304 27.851406 11 C s 72 -17.156428 3 C s 362 -16.685862 13 C s 132 -15.079885 5 C py 305 -13.072467 11 C px 188 -11.795626 7 C s 161 11.368812 6 C py 246 -11.107697 9 C s 278 -10.686687 10 C pz Vector 119 Occ=0.000000D+00 E= 3.162970D-01 MO Center= -1.2D-01, -2.6D-01, 4.3D-03, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 15.277198 1 C pz 336 -12.123683 12 C pz 15 11.549640 1 C px 104 -10.962952 4 C pz 411 -8.395959 17 H s 102 -8.197283 4 C px 481 8.185842 24 H s 220 -7.916147 8 C pz 45 -7.559268 2 C py 365 7.421565 13 C pz Vector 120 Occ=0.000000D+00 E= 3.261031D-01 MO Center= -4.4D-02, -2.1D-01, 8.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 37.812269 8 C px 45 -30.680834 2 C py 15 29.733040 1 C px 44 22.206434 2 C px 304 -20.624799 11 C s 159 20.165792 6 C s 275 -20.215029 10 C s 130 18.635704 5 C s 363 14.921964 13 C px 333 -14.484232 12 C s Vector 121 Occ=0.000000D+00 E= 3.347397D-01 MO Center= -3.1D-01, -5.6D-01, 1.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 35.909633 5 C s 304 33.838941 11 C s 218 22.107688 8 C px 45 21.241942 2 C py 101 -17.435532 4 C s 333 -17.071360 12 C s 43 15.504536 2 C s 72 -15.131720 3 C s 217 14.498060 8 C s 363 -14.546183 13 C px Vector 122 Occ=0.000000D+00 E= 3.445546D-01 MO Center= 1.9D-01, 1.2D-01, -4.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 12.880618 11 C s 249 11.857056 9 C pz 130 -11.412241 5 C s 278 -10.327857 10 C pz 333 8.549395 12 C s 162 -8.326301 6 C pz 191 8.325842 7 C pz 101 -7.576560 4 C s 74 7.055496 3 C py 160 -7.084702 6 C px Vector 123 Occ=0.000000D+00 E= 3.482976D-01 MO Center= -6.8D-03, 1.4D-01, -6.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 13.130742 5 C s 304 11.651565 11 C s 74 -8.642259 3 C py 188 -7.065620 7 C s 72 -6.752431 3 C s 132 -6.490445 5 C py 362 -5.878038 13 C s 363 -5.805963 13 C px 246 -5.762590 9 C s 401 -5.431330 16 H s Vector 124 Occ=0.000000D+00 E= 3.522593D-01 MO Center= 3.2D-02, 5.4D-02, -1.8D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.766066 4 C s 333 22.170329 12 C s 278 -15.264661 10 C pz 275 -15.010615 10 C s 159 -14.917702 6 C s 162 12.203892 6 C pz 249 11.379923 9 C pz 336 -10.858016 12 C pz 220 -9.092046 8 C pz 104 9.034152 4 C pz Vector 125 Occ=0.000000D+00 E= 3.533737D-01 MO Center= -3.9D-02, 4.0D-01, -6.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 -13.845092 8 C px 45 12.617530 2 C py 44 -8.024731 2 C px 159 -6.880197 6 C s 161 6.649471 6 C py 275 6.047297 10 C s 278 5.755817 10 C pz 17 -4.853641 1 C pz 126 4.589365 5 C s 431 -4.574260 19 H s Vector 126 Occ=0.000000D+00 E= 3.596677D-01 MO Center= 2.1D-01, -5.9D-02, 1.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 16.952432 11 C s 305 -14.596665 11 C px 218 13.600537 8 C px 159 11.724708 6 C s 275 -11.432969 10 C s 217 10.981122 8 C s 246 -9.765160 9 C s 131 -9.561343 5 C px 130 -9.272512 5 C s 43 -8.926706 2 C s Vector 127 Occ=0.000000D+00 E= 3.631807D-01 MO Center= -1.1D-01, -1.1D-01, 3.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 23.921450 5 C s 304 20.590130 11 C s 336 11.145536 12 C pz 72 -10.668020 3 C s 362 -10.487536 13 C s 45 10.322333 2 C py 363 -8.997518 13 C px 10 8.864487 1 C s 104 -8.484465 4 C pz 218 8.201404 8 C px Vector 128 Occ=0.000000D+00 E= 3.828771D-01 MO Center= 1.1D-01, -5.4D-01, 1.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.026277 4 C s 217 -14.231706 8 C s 333 12.853879 12 C s 43 -12.147226 2 C s 304 -10.963344 11 C s 132 7.369368 5 C py 305 7.153207 11 C px 249 7.054866 9 C pz 246 6.851108 9 C s 365 6.240104 13 C pz Vector 129 Occ=0.000000D+00 E= 3.830229D-01 MO Center= -4.7D-01, -1.3D-01, 3.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 10.086856 5 C s 333 -10.045037 12 C s 15 9.245109 1 C px 17 8.433608 1 C pz 45 -8.347385 2 C py 43 7.533664 2 C s 184 5.869864 7 C s 75 5.706528 3 C pz 304 -5.451686 11 C s 188 -5.212344 7 C s Vector 130 Occ=0.000000D+00 E= 4.117237D-01 MO Center= 7.0D-02, 1.3D-01, -3.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.876180 9 C s 184 5.557079 7 C s 155 -4.592189 6 C s 271 -4.476405 10 C s 249 -4.360778 9 C pz 97 -4.019854 4 C s 329 -3.929955 12 C s 159 3.414919 6 C s 191 3.056943 7 C pz 451 -3.042586 21 H s Vector 131 Occ=0.000000D+00 E= 4.315899D-01 MO Center= 7.6D-01, 1.3D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 20.172083 5 C s 304 17.321889 11 C s 43 14.244510 2 C s 217 13.389359 8 C s 218 11.186135 8 C px 275 -10.899400 10 C s 188 -10.707473 7 C s 246 -10.095043 9 C s 159 -8.401437 6 C s 45 6.011586 2 C py Vector 132 Occ=0.000000D+00 E= 4.350066D-01 MO Center= -3.0D-01, 4.7D-01, 2.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 11.379458 2 C py 218 -10.754155 8 C px 304 9.273561 11 C s 15 -8.680701 1 C px 44 -7.525853 2 C px 101 -6.074233 4 C s 363 -5.284483 13 C px 126 -4.713347 5 C s 333 4.470202 12 C s 159 -4.437915 6 C s Vector 133 Occ=0.000000D+00 E= 4.465304D-01 MO Center= 1.5D-02, -2.2D-01, -3.2D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.315605 4 C s 159 -7.154377 6 C s 10 7.037552 1 C s 333 6.410810 12 C s 275 -5.476869 10 C s 97 -3.864587 4 C s 329 -3.748947 12 C s 249 3.395710 9 C pz 276 -3.175035 10 C px 213 -3.139300 8 C s Vector 134 Occ=0.000000D+00 E= 4.563663D-01 MO Center= -2.6D-01, 2.3D-01, -6.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.248482 1 C s 43 -8.735245 2 C s 217 -7.953044 8 C s 130 -7.642935 5 C s 304 -6.832031 11 C s 188 5.600543 7 C s 159 5.324532 6 C s 246 4.845358 9 C s 16 -4.777777 1 C py 44 4.585795 2 C px Vector 135 Occ=0.000000D+00 E= 4.586347D-01 MO Center= 7.1D-02, -2.9D-01, 9.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -13.169331 10 C s 159 13.052542 6 C s 218 10.238318 8 C px 15 9.065325 1 C px 45 -9.100300 2 C py 246 -7.889236 9 C s 188 7.618035 7 C s 365 7.089722 13 C pz 130 -6.813455 5 C s 304 6.603886 11 C s Vector 136 Occ=0.000000D+00 E= 4.640922D-01 MO Center= 2.8D-01, 1.7D-01, 4.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 11.431990 1 C px 45 -9.336351 2 C py 218 9.164704 8 C px 159 7.031576 6 C s 275 -5.649271 10 C s 73 5.511974 3 C px 358 5.078758 13 C s 16 -5.033423 1 C py 363 4.848113 13 C px 271 -4.541326 10 C s Vector 137 Occ=0.000000D+00 E= 4.649145D-01 MO Center= -5.2D-01, 4.2D-01, -1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 9.181711 8 C s 333 -8.885797 12 C s 73 -6.633606 3 C px 101 -6.448147 4 C s 68 6.276500 3 C s 75 -6.002996 3 C pz 358 5.325843 13 C s 103 5.199640 4 C py 43 5.133816 2 C s 304 4.850176 11 C s Vector 138 Occ=0.000000D+00 E= 4.667317D-01 MO Center= 4.3D-01, -4.5D-01, 1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -16.882557 11 C s 130 15.655943 5 C s 43 11.099250 2 C s 336 -10.143358 12 C pz 101 -9.166479 4 C s 275 -8.887182 10 C s 159 8.662665 6 C s 362 8.518766 13 C s 217 -7.563369 8 C s 365 7.469570 13 C pz Vector 139 Occ=0.000000D+00 E= 4.722258D-01 MO Center= -3.0D-01, -3.4D-01, 2.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 21.208964 8 C s 43 20.002568 2 C s 363 12.383365 13 C px 275 -12.122476 10 C s 159 -11.106856 6 C s 103 11.025007 4 C py 246 -10.849656 9 C s 72 10.560143 3 C s 334 10.332180 12 C px 333 -10.216589 12 C s Vector 140 Occ=0.000000D+00 E= 4.919315D-01 MO Center= 8.7D-02, 1.4D-01, -1.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -22.287954 11 C s 130 21.403929 5 C s 43 12.804653 2 C s 217 -11.438273 8 C s 362 9.578031 13 C s 72 -8.667463 3 C s 101 -6.437846 4 C s 336 -5.975703 12 C pz 188 -5.858682 7 C s 15 5.516648 1 C px Vector 141 Occ=0.000000D+00 E= 5.010312D-01 MO Center= 1.3D-01, -3.9D-01, 2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 9.735090 5 C s 218 -8.369938 8 C px 43 7.911051 2 C s 217 -7.292104 8 C s 304 -6.691912 11 C s 39 -6.126348 2 C s 72 -6.032280 3 C s 333 5.955519 12 C s 101 -5.775208 4 C s 358 5.583664 13 C s Vector 142 Occ=0.000000D+00 E= 5.011254D-01 MO Center= -3.3D-01, -1.9D-01, -8.6D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 9.667994 11 C s 130 -8.383179 5 C s 43 -8.314955 2 C s 217 7.831586 8 C s 362 -6.287585 13 C s 45 -6.183883 2 C py 213 -5.979404 8 C s 333 -5.972750 12 C s 101 5.840092 4 C s 44 5.442415 2 C px Vector 143 Occ=0.000000D+00 E= 5.049537D-01 MO Center= 3.5D-01, 2.5D-01, -1.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 12.806780 5 C s 304 7.455000 11 C s 271 6.966313 10 C s 300 -6.417650 11 C s 126 -6.340287 5 C s 242 -6.337121 9 C s 155 6.143174 6 C s 275 -5.826288 10 C s 72 -5.028482 3 C s 184 -4.405760 7 C s Vector 144 Occ=0.000000D+00 E= 5.076270D-01 MO Center= -4.4D-01, -7.6D-02, 5.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 18.807643 11 C s 159 -15.294820 6 C s 130 -14.672317 5 C s 275 14.724634 10 C s 15 -14.016205 1 C px 43 -12.158907 2 C s 101 11.957341 4 C s 217 11.761560 8 C s 333 -11.559984 12 C s 103 9.755699 4 C py Vector 145 Occ=0.000000D+00 E= 5.202966D-01 MO Center= 5.1D-01, -3.5D-01, -1.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 8.652197 11 C s 217 8.448689 8 C s 101 -6.880338 4 C s 130 -5.819408 5 C s 68 -5.461163 3 C s 97 5.367702 4 C s 246 -4.984987 9 C s 333 -4.396899 12 C s 126 -4.302519 5 C s 10 4.185251 1 C s Vector 146 Occ=0.000000D+00 E= 5.206232D-01 MO Center= 6.6D-01, -4.4D-01, 2.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 6.529503 12 C s 358 6.479575 13 C s 300 6.397483 11 C s 329 -6.293966 12 C s 130 -5.623177 5 C s 271 -5.637402 10 C s 278 -5.420922 10 C pz 43 -4.667632 2 C s 214 -4.587583 8 C px 249 4.387328 9 C pz Vector 147 Occ=0.000000D+00 E= 5.218651D-01 MO Center= -1.1D+00, 9.4D-01, -7.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 15.368711 5 C s 304 -14.753631 11 C s 43 10.401335 2 C s 15 7.689532 1 C px 126 -6.969942 5 C s 217 -6.607310 8 C s 155 6.135082 6 C s 101 -5.934956 4 C s 363 5.786189 13 C px 247 5.311325 9 C px Vector 148 Occ=0.000000D+00 E= 5.311375D-01 MO Center= 9.3D-02, -7.9D-03, 1.8D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 9.037721 5 C s 43 8.640857 2 C s 217 8.647054 8 C s 304 8.664879 11 C s 333 -6.575864 12 C s 101 -6.196680 4 C s 188 -4.845202 7 C s 271 4.722815 10 C s 242 -4.358397 9 C s 246 -4.348214 9 C s Vector 149 Occ=0.000000D+00 E= 5.362613D-01 MO Center= -5.0D-02, -3.1D-03, 3.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 12.184967 5 C s 304 -11.307135 11 C s 15 10.613454 1 C px 45 -8.744813 2 C py 159 8.383461 6 C s 218 8.388319 8 C px 275 -8.109789 10 C s 43 7.420213 2 C s 17 7.255409 1 C pz 103 -6.389872 4 C py Vector 150 Occ=0.000000D+00 E= 5.406936D-01 MO Center= -2.0D-01, -2.0D-01, 1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 13.955429 12 C s 101 13.405431 4 C s 10 8.654109 1 C s 304 -7.672663 11 C s 275 -7.304228 10 C s 159 -6.772722 6 C s 307 -6.505321 11 C pz 336 -6.449394 12 C pz 362 6.186059 13 C s 72 5.427826 3 C s Vector 151 Occ=0.000000D+00 E= 5.466089D-01 MO Center= 4.4D-01, -2.4D-01, 3.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 7.808075 5 C s 43 7.439313 2 C s 101 -7.053566 4 C s 218 -5.409318 8 C px 304 -4.813304 11 C s 45 4.393895 2 C py 17 -4.015766 1 C pz 72 -3.993459 3 C s 333 3.699798 12 C s 362 3.544304 13 C s Vector 152 Occ=0.000000D+00 E= 5.492478D-01 MO Center= -3.4D-01, 3.7D-01, -9.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.841504 10 C s 159 7.394791 6 C s 217 -7.347238 8 C s 246 6.765115 9 C s 188 6.190330 7 C s 304 -5.466527 11 C s 43 -4.255751 2 C s 103 -4.176435 4 C py 133 -3.731685 5 C pz 441 -3.683379 20 H s Vector 153 Occ=0.000000D+00 E= 5.654975D-01 MO Center= -1.7D-02, 6.1D-03, -7.8D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -12.438950 11 C s 130 11.549216 5 C s 246 7.386418 9 C s 188 -7.267352 7 C s 333 -5.546983 12 C s 45 -5.003372 2 C py 218 4.772086 8 C px 275 4.758367 10 C s 358 -4.589994 13 C s 278 4.558167 10 C pz Vector 154 Occ=0.000000D+00 E= 5.659298D-01 MO Center= 4.1D-03, -6.2D-02, 1.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.616114 2 C s 363 7.361127 13 C px 217 6.951286 8 C s 304 -6.375826 11 C s 72 6.323940 3 C s 362 6.200040 13 C s 10 -5.680115 1 C s 103 5.699492 4 C py 130 -5.616264 5 C s 334 5.110804 12 C px Vector 155 Occ=0.000000D+00 E= 5.835459D-01 MO Center= -4.3D-02, 1.3D-01, -2.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.380763 10 C s 159 -9.378190 6 C s 304 -9.254102 11 C s 218 -8.253057 8 C px 130 7.766598 5 C s 45 7.596230 2 C py 213 6.330718 8 C s 43 6.011939 2 C s 39 -5.362087 2 C s 307 5.238279 11 C pz Vector 156 Occ=0.000000D+00 E= 5.863217D-01 MO Center= -1.8D-01, -7.8D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.115171 4 C s 333 18.157006 12 C s 159 -12.926389 6 C s 10 12.808863 1 C s 275 -11.147922 10 C s 130 9.529216 5 C s 217 -7.736691 8 C s 304 7.656621 11 C s 74 -7.017230 3 C py 363 -6.687533 13 C px Vector 157 Occ=0.000000D+00 E= 5.999922D-01 MO Center= -3.3D-01, -5.1D-02, -1.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 25.993293 11 C s 130 23.210387 5 C s 72 -16.682426 3 C s 362 -16.422494 13 C s 363 -14.079639 13 C px 103 -12.921404 4 C py 336 11.940448 12 C pz 10 10.420393 1 C s 73 10.090919 3 C px 39 -9.217212 2 C s Vector 158 Occ=0.000000D+00 E= 6.009661D-01 MO Center= 3.1D-01, -2.4D-02, -8.8D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 15.872160 5 C s 217 -9.250834 8 C s 304 -8.461232 11 C s 15 7.707975 1 C px 300 7.484821 11 C s 271 -6.700450 10 C s 73 6.590613 3 C px 43 6.437654 2 C s 329 -5.943403 12 C s 97 5.904747 4 C s Vector 159 Occ=0.000000D+00 E= 6.064537D-01 MO Center= -1.6D-01, -2.8D-01, 7.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 18.412107 2 C s 217 17.675072 8 C s 101 -10.616354 4 C s 333 -10.314846 12 C s 275 -9.104564 10 C s 39 -9.037890 2 C s 213 -9.021577 8 C s 188 -8.599951 7 C s 246 -8.516884 9 C s 363 8.513361 13 C px Vector 160 Occ=0.000000D+00 E= 6.132306D-01 MO Center= -3.3D-01, -2.8D-01, 5.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.971044 4 C s 304 11.815945 11 C s 43 -10.217984 2 C s 130 -9.572836 5 C s 97 -9.521541 4 C s 333 -9.350044 12 C s 159 -8.596041 6 C s 329 8.375562 12 C s 68 7.458575 3 C s 362 -7.167567 13 C s Vector 161 Occ=0.000000D+00 E= 6.190783D-01 MO Center= 7.8D-02, -3.5D-02, 1.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 14.475020 12 C s 101 12.778238 4 C s 275 -9.243629 10 C s 159 -9.191901 6 C s 130 7.570528 5 C s 304 5.942839 11 C s 160 5.684411 6 C px 307 -5.626258 11 C pz 329 -5.402521 12 C s 276 -5.092211 10 C px Vector 162 Occ=0.000000D+00 E= 6.238625D-01 MO Center= 2.3D-01, 4.6D-01, -8.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 16.575496 11 C s 130 -11.865098 5 C s 15 -10.914858 1 C px 333 10.627842 12 C s 43 -10.497704 2 C s 363 -8.342263 13 C px 45 7.540791 2 C py 218 -6.989560 8 C px 276 -5.743349 10 C px 188 5.394104 7 C s Vector 163 Occ=0.000000D+00 E= 6.265289D-01 MO Center= -8.8D-02, -9.9D-02, 1.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 19.746199 5 C s 101 18.256434 4 C s 217 -17.746993 8 C s 333 16.058074 12 C s 72 -14.927931 3 C s 43 -14.580317 2 C s 362 -13.908373 13 C s 363 -13.193521 13 C px 304 12.967728 11 C s 103 -11.603482 4 C py Vector 164 Occ=0.000000D+00 E= 6.342305D-01 MO Center= 3.6D-01, -1.4D-01, -1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -16.178015 11 C s 275 15.423597 10 C s 159 -11.368452 6 C s 246 10.937480 9 C s 217 -10.565595 8 C s 218 -10.170723 8 C px 101 8.533725 4 C s 45 8.491066 2 C py 213 6.271763 8 C s 278 6.287702 10 C pz Vector 165 Occ=0.000000D+00 E= 6.350876D-01 MO Center= 4.4D-01, 2.9D-01, 2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 24.994636 11 C s 130 23.733024 5 C s 217 22.361852 8 C s 333 -21.707215 12 C s 43 20.577847 2 C s 188 -17.319633 7 C s 246 -15.212718 9 C s 101 -13.877006 4 C s 300 -11.355400 11 C s 159 -11.123650 6 C s Vector 166 Occ=0.000000D+00 E= 6.399485D-01 MO Center= -3.8D-02, 2.1D-01, -1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.427961 6 C s 45 -8.456929 2 C py 44 6.271689 2 C px 300 6.040255 11 C s 15 5.930355 1 C px 130 -5.944927 5 C s 43 -5.862556 2 C s 362 -5.625586 13 C s 333 -4.906122 12 C s 17 4.435935 1 C pz Vector 167 Occ=0.000000D+00 E= 6.403570D-01 MO Center= -1.6D-01, 4.1D-01, -3.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 12.580456 8 C px 275 -10.805759 10 C s 45 -9.742125 2 C py 101 8.552491 4 C s 15 8.503751 1 C px 17 7.276619 1 C pz 72 7.168086 3 C s 362 -5.757192 13 C s 43 -5.240178 2 C s 220 -5.060415 8 C pz Vector 168 Occ=0.000000D+00 E= 6.412243D-01 MO Center= -2.3D-01, -1.3D-01, -1.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 25.486379 5 C s 333 21.336591 12 C s 304 -20.923964 11 C s 72 -18.658513 3 C s 101 -18.486387 4 C s 362 16.739540 13 C s 217 -16.268985 8 C s 43 15.574933 2 C s 218 -10.836414 8 C px 39 -10.150587 2 C s Vector 169 Occ=0.000000D+00 E= 6.479191D-01 MO Center= -1.6D-01, 1.9D-01, 1.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 23.039245 4 C s 333 21.060099 12 C s 43 -16.096965 2 C s 217 -15.062316 8 C s 10 -8.167887 1 C s 159 -7.932708 6 C s 363 -7.859579 13 C px 132 7.074175 5 C py 68 6.858876 3 C s 358 6.737171 13 C s Vector 170 Occ=0.000000D+00 E= 6.492693D-01 MO Center= 4.0D-01, 2.6D-01, -7.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 17.957336 5 C s 275 17.590785 10 C s 304 -17.639456 11 C s 159 -16.376537 6 C s 188 -13.728194 7 C s 246 12.833229 9 C s 126 -12.762060 5 C s 300 11.946935 11 C s 218 -11.857297 8 C px 362 11.006170 13 C s Vector 171 Occ=0.000000D+00 E= 6.523972D-01 MO Center= -4.3D-02, -1.7D-02, -6.6D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 11.449460 6 C s 271 -11.068422 10 C s 101 10.856237 4 C s 97 -8.742449 4 C s 304 -8.331011 11 C s 329 7.639819 12 C s 184 -7.599560 7 C s 17 -7.414580 1 C pz 242 7.040676 9 C s 130 6.942880 5 C s Vector 172 Occ=0.000000D+00 E= 6.617469D-01 MO Center= 1.6D-01, 4.3D-02, -8.0D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.048952 6 C s 275 8.449361 10 C s 271 -6.830338 10 C s 304 -6.649164 11 C s 43 -6.510603 2 C s 246 6.520119 9 C s 155 -6.451459 6 C s 217 -6.419986 8 C s 188 6.340633 7 C s 329 6.323677 12 C s Vector 173 Occ=0.000000D+00 E= 6.704035D-01 MO Center= 1.4D+00, -2.7D-01, 1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.902120 2 C s 130 9.630948 5 C s 188 -9.579640 7 C s 278 8.424373 10 C pz 334 7.285030 12 C px 159 -6.623757 6 C s 336 6.606355 12 C pz 101 -6.198445 4 C s 217 5.637934 8 C s 333 -5.437288 12 C s Vector 174 Occ=0.000000D+00 E= 6.715520D-01 MO Center= -1.1D+00, 6.9D-01, -3.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 14.268333 8 C s 43 12.744848 2 C s 333 -10.432154 12 C s 101 -10.240343 4 C s 246 -9.866884 9 C s 102 -9.016557 4 C px 304 8.642229 11 C s 104 -8.176810 4 C pz 97 7.633988 4 C s 275 -7.186976 10 C s Vector 175 Occ=0.000000D+00 E= 6.769421D-01 MO Center= 5.9D-01, -1.8D-01, 1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 15.305016 11 C s 217 9.674205 8 C s 15 -9.041101 1 C px 45 6.723656 2 C py 246 -5.774802 9 C s 329 5.730699 12 C s 363 -5.619112 13 C px 161 5.306022 6 C py 305 -4.758375 11 C px 17 -4.477557 1 C pz Vector 176 Occ=0.000000D+00 E= 6.786621D-01 MO Center= -3.9D-01, 2.4D-01, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 19.221788 5 C s 15 12.259468 1 C px 43 11.978591 2 C s 304 -8.920332 11 C s 17 7.886369 1 C pz 336 -7.653860 12 C pz 188 -7.108658 7 C s 363 7.090253 13 C px 97 6.458410 4 C s 218 6.311919 8 C px Vector 177 Occ=0.000000D+00 E= 6.830235D-01 MO Center= 7.9D-02, 1.1D-01, -2.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 32.303665 8 C s 43 31.660088 2 C s 304 26.317227 11 C s 130 24.527792 5 C s 101 -20.741927 4 C s 246 -20.478817 9 C s 333 -20.170374 12 C s 188 -19.772294 7 C s 275 -15.712845 10 C s 159 -14.620792 6 C s Vector 178 Occ=0.000000D+00 E= 6.853699D-01 MO Center= 3.7D-02, 3.2D-01, -6.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 5.023731 8 C px 15 4.860826 1 C px 45 -4.614208 2 C py 275 -4.145792 10 C s 159 3.781988 6 C s 97 -3.403102 4 C s 329 3.251043 12 C s 155 3.220959 6 C s 365 3.034935 13 C pz 271 -2.763217 10 C s Vector 179 Occ=0.000000D+00 E= 6.904011D-01 MO Center= 9.9D-02, -3.7D-01, 1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 20.781486 11 C s 130 16.952639 5 C s 74 -13.038303 3 C py 101 11.900557 4 C s 363 -11.571467 13 C px 362 -10.317190 13 C s 358 9.990099 13 C s 68 9.438822 3 C s 333 9.300221 12 C s 275 -9.186211 10 C s Vector 180 Occ=0.000000D+00 E= 6.919042D-01 MO Center= -1.7D-01, 3.8D-01, -1.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 28.316433 5 C s 304 -25.057139 11 C s 218 -22.581466 8 C px 43 19.918037 2 C s 217 -19.423792 8 C s 72 -18.866858 3 C s 333 18.813911 12 C s 101 -18.602542 4 C s 45 18.189681 2 C py 362 17.388614 13 C s Vector 181 Occ=0.000000D+00 E= 7.003893D-01 MO Center= -1.2D-01, 1.3D-01, -4.0D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 29.847534 5 C s 304 -27.436765 11 C s 159 -21.575352 6 C s 275 20.164423 10 C s 218 -19.749243 8 C px 43 19.132688 2 C s 188 -17.113664 7 C s 217 -17.089053 8 C s 45 16.169857 2 C py 246 15.907238 9 C s Vector 182 Occ=0.000000D+00 E= 7.047964D-01 MO Center= 9.7D-02, -1.2D-01, 1.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 20.014947 11 C s 130 18.851948 5 C s 218 18.621672 8 C px 45 12.850190 2 C py 275 -12.755591 10 C s 159 -11.970545 6 C s 101 11.067889 4 C s 162 10.017440 6 C pz 246 -9.516070 9 C s 74 -9.394310 3 C py Vector 183 Occ=0.000000D+00 E= 7.060973D-01 MO Center= -4.5D-01, -6.4D-01, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 15.227730 1 C pz 333 15.020563 12 C s 44 -13.489629 2 C px 101 -11.870951 4 C s 249 11.727885 9 C pz 220 -11.295801 8 C pz 278 -11.197340 10 C pz 45 10.237054 2 C py 304 9.602948 11 C s 46 -8.674623 2 C pz Vector 184 Occ=0.000000D+00 E= 7.139856D-01 MO Center= -2.5D-02, 5.0D-01, -3.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 13.633296 12 C s 101 10.239724 4 C s 218 -10.118010 8 C px 130 -9.786294 5 C s 249 8.987270 9 C pz 304 -8.896309 11 C s 132 7.540761 5 C py 191 -7.243453 7 C pz 159 -7.205264 6 C s 189 -7.035933 7 C px Vector 185 Occ=0.000000D+00 E= 7.194100D-01 MO Center= 1.2D-01, -2.5D-02, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 -11.765159 2 C py 15 11.391413 1 C px 275 -10.310333 10 C s 304 -8.434437 11 C s 218 8.089362 8 C px 363 8.080855 13 C px 159 7.826544 6 C s 336 -6.924906 12 C pz 365 6.856771 13 C pz 242 -6.820462 9 C s Vector 186 Occ=0.000000D+00 E= 7.242966D-01 MO Center= 6.5D-02, 1.5D-02, -3.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 28.332898 5 C s 304 27.599576 11 C s 101 -19.390743 4 C s 333 -18.980621 12 C s 43 14.276698 2 C s 217 13.835808 8 C s 218 13.796502 8 C px 362 -12.777903 13 C s 336 12.404279 12 C pz 72 -12.205110 3 C s Vector 187 Occ=0.000000D+00 E= 7.467173D-01 MO Center= -3.7D-01, -1.1D-02, 5.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 -13.346770 8 C px 45 12.740251 2 C py 275 10.328663 10 C s 159 -10.166250 6 C s 15 -9.403992 1 C px 44 -6.881907 2 C px 155 5.917969 6 C s 362 4.944653 13 C s 73 -4.678285 3 C px 184 -4.577903 7 C s Vector 188 Occ=0.000000D+00 E= 7.519278D-01 MO Center= 4.6D-01, 5.2D-03, -2.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.832972 2 C s 213 5.802185 8 C s 333 5.697575 12 C s 101 5.382904 4 C s 130 5.359777 5 C s 363 -4.703659 13 C px 304 4.528198 11 C s 72 -3.982988 3 C s 358 -3.901584 13 C s 159 -3.796294 6 C s Vector 189 Occ=0.000000D+00 E= 7.639955D-01 MO Center= 2.6D-01, 1.3D-01, -8.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 11.740209 5 C s 304 10.630434 11 C s 10 -9.697414 1 C s 43 9.080387 2 C s 217 8.350178 8 C s 300 7.641490 11 C s 188 -7.403720 7 C s 126 7.026764 5 C s 45 6.861549 2 C py 246 -6.665619 9 C s Vector 190 Occ=0.000000D+00 E= 7.716134D-01 MO Center= -1.4D-01, 9.2D-03, 4.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 7.819548 11 C s 130 -7.104328 5 C s 246 -4.679731 9 C s 217 4.095179 8 C s 15 -4.021825 1 C px 188 3.842006 7 C s 358 3.685266 13 C s 329 -3.414200 12 C s 275 -3.004268 10 C s 159 2.934209 6 C s Vector 191 Occ=0.000000D+00 E= 7.789367D-01 MO Center= 3.5D-02, 3.6D-02, -2.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.521949 10 C s 155 9.841070 6 C s 242 -9.056990 9 C s 101 8.771840 4 C s 184 -8.658449 7 C s 333 8.588732 12 C s 275 -7.799349 10 C s 45 7.308400 2 C py 304 7.158596 11 C s 159 -7.003474 6 C s Vector 192 Occ=0.000000D+00 E= 7.885628D-01 MO Center= 1.0D-01, 2.3D-01, -8.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.902089 7 C s 242 -9.485473 9 C s 126 8.316884 5 C s 213 8.057055 8 C s 300 -8.018442 11 C s 39 -7.810542 2 C s 97 -7.518820 4 C s 329 7.539811 12 C s 155 -7.212861 6 C s 68 7.112553 3 C s Vector 193 Occ=0.000000D+00 E= 7.922840D-01 MO Center= 5.2D-01, -5.9D-02, 1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.735029 1 C s 304 9.250458 11 C s 159 -6.929433 6 C s 101 6.834181 4 C s 246 -6.276589 9 C s 275 -6.089189 10 C s 188 -4.475972 7 C s 97 -4.343405 4 C s 362 -4.012513 13 C s 329 -3.990181 12 C s Vector 194 Occ=0.000000D+00 E= 7.945539D-01 MO Center= -7.7D-02, 1.5D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 9.827562 12 C s 130 8.189277 5 C s 275 -6.875901 10 C s 304 -6.759255 11 C s 362 6.092095 13 C s 101 -6.000066 4 C s 43 5.750669 2 C s 336 -5.682071 12 C pz 307 -5.427847 11 C pz 72 -5.213813 3 C s Vector 195 Occ=0.000000D+00 E= 7.995903D-01 MO Center= -3.8D-01, 6.0D-01, -4.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 14.139761 6 C s 275 -11.185849 10 C s 101 -8.026218 4 C s 103 -6.651492 4 C py 333 6.492961 12 C s 133 -6.115495 5 C pz 188 6.095023 7 C s 15 5.771483 1 C px 307 -5.566002 11 C pz 45 -4.967178 2 C py Vector 196 Occ=0.000000D+00 E= 8.046735D-01 MO Center= -7.5D-02, -8.0D-02, -2.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 19.679737 5 C s 304 19.510674 11 C s 72 -13.537412 3 C s 362 -13.179348 13 C s 363 -11.646971 13 C px 103 -10.564178 4 C py 336 9.574967 12 C pz 45 8.209654 2 C py 307 7.968978 11 C pz 218 7.806950 8 C px Vector 197 Occ=0.000000D+00 E= 8.069297D-01 MO Center= 1.5D-01, 1.5D-01, -6.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.000183 3 C s 242 7.018047 9 C s 275 -6.837467 10 C s 184 6.689501 7 C s 358 6.706103 13 C s 39 -6.121185 2 C s 213 -5.659781 8 C s 159 -5.187848 6 C s 329 -4.774223 12 C s 333 4.743232 12 C s Vector 198 Occ=0.000000D+00 E= 8.216561D-01 MO Center= -6.1D-02, -6.9D-02, 1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 9.366156 5 C s 218 -9.154622 8 C px 68 -8.378097 3 C s 358 8.247584 13 C s 304 -8.051940 11 C s 45 7.415124 2 C py 43 6.594888 2 C s 217 -6.581595 8 C s 44 -5.667344 2 C px 159 -5.651876 6 C s Vector 199 Occ=0.000000D+00 E= 8.483003D-01 MO Center= -2.2D-01, -3.2D-01, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 6.322739 8 C px 159 5.471969 6 C s 275 -5.266778 10 C s 359 -4.743818 13 C px 45 -4.661116 2 C py 186 -4.312771 7 C py 72 4.121618 3 C s 15 4.027401 1 C px 44 4.031140 2 C px 97 -3.928028 4 C s Vector 200 Occ=0.000000D+00 E= 8.715390D-01 MO Center= 5.2D-02, -9.1D-02, 7.6D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 15.871896 8 C s 39 15.248401 2 C s 358 -9.376267 13 C s 68 -8.949048 3 C s 10 -5.653447 1 C s 304 5.005056 11 C s 361 4.801263 13 C pz 101 -4.474890 4 C s 333 -4.358286 12 C s 130 4.290730 5 C s Vector 201 Occ=0.000000D+00 E= 8.882579D-01 MO Center= -1.2D-01, -1.9D-01, 4.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.086218 2 C s 213 -8.295343 8 C s 184 -6.102991 7 C s 242 4.336317 9 C s 42 3.519479 2 C pz 11 3.065115 1 C px 218 3.049187 8 C px 44 2.841474 2 C px 17 2.766547 1 C pz 186 2.613824 7 C py Vector 202 Occ=0.000000D+00 E= 8.936143D-01 MO Center= -1.4D-01, -3.0D-01, 1.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 10.194526 8 C s 43 9.948363 2 C s 184 -8.724316 7 C s 242 -8.612467 9 C s 216 -7.415279 8 C pz 275 -6.346586 10 C s 159 -6.134269 6 C s 186 6.007838 7 C py 42 5.787365 2 C pz 359 -5.699396 13 C px Vector 203 Occ=0.000000D+00 E= 9.124195D-01 MO Center= 1.0D-01, -6.4D-02, 4.4D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 14.657412 1 C s 214 4.523668 8 C px 40 -3.067231 2 C px 12 2.896172 1 C py 41 2.894565 2 C py 68 -2.768115 3 C s 6 -2.721557 1 C s 159 2.697474 6 C s 101 -2.637111 4 C s 304 -2.430942 11 C s Vector 204 Occ=0.000000D+00 E= 9.240588D-01 MO Center= -5.0D-02, -1.0D-01, 5.8D-03, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -11.794152 13 C s 68 11.233146 3 C s 216 10.804891 8 C pz 42 7.189629 2 C pz 242 6.812779 9 C s 41 6.484215 2 C py 101 6.332190 4 C s 304 5.720352 11 C s 130 -5.592760 5 C s 43 -5.420483 2 C s Vector 205 Occ=0.000000D+00 E= 9.494936D-01 MO Center= 3.5D-01, -4.6D-02, 1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.047456 3 C s 333 -5.976142 12 C s 184 -5.585664 7 C s 329 5.439593 12 C s 97 -5.166351 4 C s 39 4.791209 2 C s 358 -4.815104 13 C s 242 4.333605 9 C s 43 4.130359 2 C s 213 -3.897048 8 C s Vector 206 Occ=0.000000D+00 E= 9.504216D-01 MO Center= -3.1D-01, 2.0D-01, -3.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.116749 4 C s 10 7.576816 1 C s 217 -7.598224 8 C s 43 -7.193782 2 C s 333 6.541006 12 C s 363 -4.442560 13 C px 358 -3.928866 13 C s 73 3.804818 3 C px 245 3.694466 9 C pz 74 -3.367881 3 C py Vector 207 Occ=0.000000D+00 E= 9.615988D-01 MO Center= 2.8D-02, -1.6D-02, 1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -6.983625 8 C s 39 6.876966 2 C s 130 4.583711 5 C s 304 -4.260208 11 C s 271 3.617353 10 C s 361 -3.504855 13 C pz 41 3.367260 2 C py 70 -3.184312 3 C py 157 3.164899 6 C py 155 -3.136732 6 C s Vector 208 Occ=0.000000D+00 E= 9.646651D-01 MO Center= -6.7D-02, -2.0D-01, 3.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.774174 1 C s 184 -9.259193 7 C s 242 -8.924060 9 C s 216 -6.453826 8 C pz 41 6.264268 2 C py 304 5.665980 11 C s 68 5.070799 3 C s 130 4.890683 5 C s 159 -4.673630 6 C s 358 4.620345 13 C s Vector 209 Occ=0.000000D+00 E= 9.713319D-01 MO Center= -5.2D-02, 2.6D-01, -5.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.333639 1 C s 101 6.286162 4 C s 333 6.271441 12 C s 97 5.366877 4 C s 329 5.032328 12 C s 68 -4.940034 3 C s 358 -4.269496 13 C s 332 -3.725518 12 C pz 217 -3.691114 8 C s 100 3.672321 4 C pz Vector 210 Occ=0.000000D+00 E= 9.872126D-01 MO Center= -5.7D-02, -2.3D-01, 2.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.490305 2 C s 213 -7.303189 8 C s 126 -5.675926 5 C s 155 5.660379 6 C s 242 5.616794 9 C s 184 -5.429620 7 C s 271 -5.352347 10 C s 300 5.128910 11 C s 157 -3.772754 6 C py 214 3.432511 8 C px Vector 211 Occ=0.000000D+00 E= 9.980698D-01 MO Center= -2.7D-02, -1.3D-01, 6.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 7.196301 9 C s 271 -6.836811 10 C s 184 6.523703 7 C s 155 -6.472194 6 C s 43 6.220913 2 C s 217 5.963046 8 C s 101 -5.478466 4 C s 130 5.489558 5 C s 304 5.279278 11 C s 300 5.244263 11 C s Vector 212 Occ=0.000000D+00 E= 1.008585D+00 MO Center= 3.4D-02, 2.8D-02, -1.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.131334 5 C s 300 -4.750392 11 C s 97 -4.659085 4 C s 329 4.636619 12 C s 358 -4.381327 13 C s 68 4.139175 3 C s 213 2.937853 8 C s 39 -2.588614 2 C s 301 2.467555 11 C px 361 2.342713 13 C pz Vector 213 Occ=0.000000D+00 E= 1.030599D+00 MO Center= 5.0D-02, 1.0D-01, -1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.882544 9 C s 184 5.395538 7 C s 41 -5.269770 2 C py 10 -4.741722 1 C s 213 -4.323768 8 C s 39 -4.274454 2 C s 216 4.067106 8 C pz 214 -3.622576 8 C px 245 3.367062 9 C pz 70 2.838961 3 C py Vector 214 Occ=0.000000D+00 E= 1.039645D+00 MO Center= 3.7D-01, 4.2D-03, -1.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -5.808467 8 C s 39 5.570514 2 C s 358 5.498195 13 C s 68 -5.293137 3 C s 329 -5.145855 12 C s 218 4.946180 8 C px 300 4.889577 11 C s 126 -4.797314 5 C s 97 4.696432 4 C s 45 -3.893961 2 C py Vector 215 Occ=0.000000D+00 E= 1.044448D+00 MO Center= -3.0D-02, 5.6D-01, -1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.304817 7 C s 242 3.100003 9 C s 300 1.871028 11 C s 159 1.747049 6 C s 127 1.659353 5 C px 333 -1.665170 12 C s 126 1.564607 5 C s 331 -1.501993 12 C py 249 -1.465332 9 C pz 275 1.468240 10 C s Vector 216 Occ=0.000000D+00 E= 1.053656D+00 MO Center= 1.1D-01, 9.8D-02, -2.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 11.229760 8 C px 45 -9.179611 2 C py 15 7.384673 1 C px 97 6.513372 4 C s 329 -6.517529 12 C s 333 -6.376417 12 C s 68 -6.041326 3 C s 101 5.683775 4 C s 44 5.648522 2 C px 39 5.613697 2 C s Vector 217 Occ=0.000000D+00 E= 1.062346D+00 MO Center= 8.8D-03, -2.9D-02, 1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -8.800782 9 C s 184 8.635035 7 C s 304 -7.177683 11 C s 130 7.021767 5 C s 275 -6.887138 10 C s 159 6.710833 6 C s 216 -6.465857 8 C pz 45 -5.678929 2 C py 41 -5.572722 2 C py 218 5.404716 8 C px Vector 218 Occ=0.000000D+00 E= 1.066934D+00 MO Center= -8.9D-02, -1.8D-01, 5.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.926845 13 C s 329 -2.350353 12 C s 10 2.243370 1 C s 12 2.203081 1 C py 16 -2.103769 1 C py 68 1.944702 3 C s 216 -1.891501 8 C pz 244 1.737420 9 C py 218 1.623235 8 C px 42 1.530122 2 C pz Vector 219 Occ=0.000000D+00 E= 1.074969D+00 MO Center= -9.9D-02, -2.1D-01, 4.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 7.591657 8 C px 159 6.883743 6 C s 45 -6.824251 2 C py 275 -6.591515 10 C s 97 6.488853 4 C s 329 -6.440319 12 C s 271 -6.322376 10 C s 68 -6.069750 3 C s 358 5.883042 13 C s 15 5.806800 1 C px Vector 220 Occ=0.000000D+00 E= 1.091345D+00 MO Center= 2.8D-02, -8.0D-03, 1.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.344799 7 C s 242 11.943258 9 C s 43 -10.329888 2 C s 217 -9.604686 8 C s 101 7.376385 4 C s 126 7.110927 5 C s 300 6.895198 11 C s 333 6.842787 12 C s 363 -6.090393 13 C px 10 -5.475844 1 C s Vector 221 Occ=0.000000D+00 E= 1.098394D+00 MO Center= 3.0D-03, -2.5D-02, -2.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 14.672752 1 C s 130 9.000595 5 C s 304 8.558286 11 C s 358 -7.616458 13 C s 68 -7.528204 3 C s 184 -7.344453 7 C s 242 -6.708895 9 C s 43 6.363069 2 C s 214 5.860163 8 C px 217 5.744111 8 C s Vector 222 Occ=0.000000D+00 E= 1.102041D+00 MO Center= -8.9D-02, 1.1D-01, 2.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 5.822217 8 C s 39 -3.703925 2 C s 11 -3.454809 1 C px 41 3.466646 2 C py 97 3.211302 4 C s 218 -2.933526 8 C px 155 2.851260 6 C s 70 -2.447850 3 C py 275 2.438325 10 C s 216 2.420832 8 C pz Vector 223 Occ=0.000000D+00 E= 1.116889D+00 MO Center= 8.0D-02, 2.6D-01, -6.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -14.081288 13 C s 68 12.868659 3 C s 329 12.118974 12 C s 97 -10.948226 4 C s 213 8.630972 8 C s 300 -8.471862 11 C s 39 -7.613166 2 C s 126 7.116817 5 C s 361 6.465815 13 C pz 214 6.067477 8 C px Vector 224 Occ=0.000000D+00 E= 1.127681D+00 MO Center= -1.5D-01, -3.8D-01, 1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 26.736879 1 C s 214 8.930243 8 C px 40 -6.140791 2 C px 41 6.023285 2 C py 68 -5.165177 3 C s 12 5.124929 1 C py 358 -5.087530 13 C s 39 -4.725965 2 C s 213 -4.361149 8 C s 6 -4.135121 1 C s Vector 225 Occ=0.000000D+00 E= 1.136829D+00 MO Center= -1.0D+00, 4.6D-01, -2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.333396 3 C s 242 10.520117 9 C s 213 -6.801974 8 C s 97 -5.538805 4 C s 271 -5.389526 10 C s 42 5.177249 2 C pz 184 -5.072528 7 C s 300 5.062946 11 C s 216 4.881504 8 C pz 245 4.489026 9 C pz Vector 226 Occ=0.000000D+00 E= 1.137598D+00 MO Center= 1.2D+00, -2.6D-01, 1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 16.904997 13 C s 68 12.192674 3 C s 39 -10.396117 2 C s 329 -10.416453 12 C s 213 -8.474954 8 C s 97 -8.425446 4 C s 184 7.786383 7 C s 126 7.631649 5 C s 300 7.396505 11 C s 10 -7.357044 1 C s Vector 227 Occ=0.000000D+00 E= 1.147498D+00 MO Center= -9.5D-02, -1.5D-01, 2.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 23.125823 9 C s 184 22.899010 7 C s 329 -20.344375 12 C s 97 -20.162639 4 C s 358 20.086471 13 C s 68 19.913462 3 C s 271 -19.349470 10 C s 39 -19.175087 2 C s 155 -19.192816 6 C s 213 -19.026869 8 C s Vector 228 Occ=0.000000D+00 E= 1.160726D+00 MO Center= 2.2D-01, 1.3D-01, 3.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 15.163679 10 C s 329 14.217846 12 C s 130 -12.451607 5 C s 300 -12.223848 11 C s 155 11.837697 6 C s 358 -11.035230 13 C s 126 -10.462702 5 C s 97 10.261613 4 C s 10 -9.216355 1 C s 213 9.157848 8 C s Vector 229 Occ=0.000000D+00 E= 1.162788D+00 MO Center= -3.0D-01, 7.4D-02, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.314537 4 C s 155 10.599566 6 C s 304 -10.574115 11 C s 68 -9.874575 3 C s 39 7.959506 2 C s 126 -7.494188 5 C s 45 -7.399038 2 C py 15 7.291499 1 C px 159 6.620578 6 C s 218 6.241988 8 C px Vector 230 Occ=0.000000D+00 E= 1.169860D+00 MO Center= 7.6D-02, -2.6D-01, 5.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -10.334781 11 C s 130 9.911651 5 C s 155 -7.349056 6 C s 126 6.903995 5 C s 271 6.355733 10 C s 43 6.033501 2 C s 184 6.040306 7 C s 217 -5.925748 8 C s 300 -5.529061 11 C s 97 -4.544966 4 C s Vector 231 Occ=0.000000D+00 E= 1.186454D+00 MO Center= -4.6D-03, 4.3D-01, 3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 22.436447 8 C s 271 21.685768 10 C s 300 -21.326451 11 C s 242 -18.286026 9 C s 358 -16.480703 13 C s 329 15.493910 12 C s 301 9.526450 11 C px 274 8.571811 10 C pz 214 7.601535 8 C px 361 6.713884 13 C pz Vector 232 Occ=0.000000D+00 E= 1.187076D+00 MO Center= 1.7D-01, -3.5D-03, -4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 22.805418 2 C s 126 -22.547815 5 C s 155 20.777244 6 C s 184 -18.820012 7 C s 68 -17.658841 3 C s 97 16.922927 4 C s 358 10.207405 13 C s 300 9.620528 11 C s 329 -8.619691 12 C s 128 7.644055 5 C py Vector 233 Occ=0.000000D+00 E= 1.199933D+00 MO Center= -3.6D-01, -3.3D-02, 7.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 10.862608 6 C s 39 9.838807 2 C s 68 -8.895875 3 C s 126 -7.953264 5 C s 213 -5.592540 8 C s 130 -4.573494 5 C s 271 -4.319274 10 C s 157 -4.188037 6 C py 97 4.104344 4 C s 300 4.074213 11 C s Vector 234 Occ=0.000000D+00 E= 1.203646D+00 MO Center= 9.8D-02, -3.7D-01, 7.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 15.180409 3 C s 155 -14.301427 6 C s 271 -12.093455 10 C s 358 11.453940 13 C s 97 -9.205856 4 C s 184 8.451869 7 C s 126 8.080247 5 C s 39 -7.749837 2 C s 10 5.865831 1 C s 213 -5.223801 8 C s Vector 235 Occ=0.000000D+00 E= 1.210785D+00 MO Center= 6.8D-02, -1.2D-01, 1.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -28.924930 9 C s 184 26.725143 7 C s 329 24.702851 12 C s 97 -22.320886 4 C s 271 21.328906 10 C s 358 -19.793770 13 C s 300 -18.877699 11 C s 155 -18.349426 6 C s 126 17.204527 5 C s 213 16.288446 8 C s Vector 236 Occ=0.000000D+00 E= 1.216807D+00 MO Center= -1.5D-01, -3.6D-01, 1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.924238 4 C s 68 -8.573077 3 C s 329 7.875159 12 C s 184 -7.592862 7 C s 358 -7.527521 13 C s 43 7.383863 2 C s 10 -7.227712 1 C s 101 -6.649790 4 C s 39 6.556994 2 C s 217 6.452123 8 C s Vector 237 Occ=0.000000D+00 E= 1.221376D+00 MO Center= -6.7D-02, 6.2D-03, 2.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 14.837565 11 C s 126 13.654566 5 C s 213 -12.876586 8 C s 39 -11.351114 2 C s 43 8.127139 2 C s 97 -7.948235 4 C s 329 -7.841577 12 C s 217 7.321200 8 C s 242 6.922637 9 C s 159 -6.824266 6 C s Vector 238 Occ=0.000000D+00 E= 1.229121D+00 MO Center= -4.6D-02, 9.4D-02, 7.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 15.420282 6 C s 271 -14.117526 10 C s 68 -12.224936 3 C s 358 11.737621 13 C s 39 8.840254 2 C s 126 -8.686256 5 C s 304 -8.502414 11 C s 130 7.500844 5 C s 213 -7.078988 8 C s 15 6.479284 1 C px Vector 239 Occ=0.000000D+00 E= 1.243486D+00 MO Center= 3.1D-01, 2.3D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.243734 7 C s 242 9.625511 9 C s 101 8.876508 4 C s 333 8.843532 12 C s 300 -8.278102 11 C s 97 -6.327880 4 C s 130 -6.338299 5 C s 126 -6.139959 5 C s 272 5.814835 10 C px 329 -5.643307 12 C s Vector 240 Occ=0.000000D+00 E= 1.249337D+00 MO Center= 7.0D-02, 1.6D-01, -1.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.631924 5 C s 300 -9.198167 11 C s 184 -5.685024 7 C s 304 5.712466 11 C s 242 5.066251 9 C s 271 -5.035440 10 C s 155 4.920956 6 C s 275 4.922820 10 C s 99 -4.892812 4 C py 130 -4.900068 5 C s Vector 241 Occ=0.000000D+00 E= 1.271725D+00 MO Center= -7.0D-02, -2.3D-01, 6.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 12.686851 1 C s 304 11.509160 11 C s 97 -11.326187 4 C s 130 10.493818 5 C s 329 -10.024165 12 C s 155 -7.668462 6 C s 271 -6.571167 10 C s 362 -6.080592 13 C s 72 -6.031003 3 C s 186 5.941365 7 C py Vector 242 Occ=0.000000D+00 E= 1.276476D+00 MO Center= -1.5D-01, 8.1D-02, 2.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.896492 6 C s 275 -6.500038 10 C s 271 6.150667 10 C s 101 -6.119384 4 C s 329 4.532411 12 C s 358 -4.477248 13 C s 333 4.441483 12 C s 155 -4.278295 6 C s 300 -4.286719 11 C s 307 -4.193732 11 C pz Vector 243 Occ=0.000000D+00 E= 1.286952D+00 MO Center= -4.1D-01, 5.6D-01, -8.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.566745 3 C s 358 -8.969514 13 C s 130 6.291332 5 C s 126 -5.869491 5 C s 275 5.562321 10 C s 159 -5.501740 6 C s 188 -4.855380 7 C s 333 -4.323883 12 C s 329 4.166123 12 C s 243 -4.117363 9 C px Vector 244 Occ=0.000000D+00 E= 1.288939D+00 MO Center= 4.8D-01, -2.5D-01, -2.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 8.002650 11 C s 130 7.919373 5 C s 300 -7.523140 11 C s 97 7.020375 4 C s 329 5.967974 12 C s 126 -5.501584 5 C s 358 4.827855 13 C s 101 -4.334498 4 C s 362 -4.329132 13 C s 72 -4.163391 3 C s Vector 245 Occ=0.000000D+00 E= 1.313859D+00 MO Center= -1.5D-01, -6.4D-01, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 8.299467 5 C s 304 -8.308817 11 C s 217 -5.412652 8 C s 213 5.338624 8 C s 43 4.915003 2 C s 333 4.600682 12 C s 39 -4.259564 2 C s 101 -3.508895 4 C s 72 -3.432871 3 C s 362 3.414501 13 C s Vector 246 Occ=0.000000D+00 E= 1.325823D+00 MO Center= -1.4D-02, 4.9D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.024316 4 C s 242 9.011554 9 C s 184 8.480758 7 C s 329 8.517257 12 C s 155 -6.338268 6 C s 101 -5.797533 4 C s 68 -5.617222 3 C s 271 -5.415593 10 C s 333 -5.179315 12 C s 358 -4.335183 13 C s Vector 247 Occ=0.000000D+00 E= 1.331186D+00 MO Center= 2.9D-01, -5.0D-01, 2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.158463 10 C s 155 -8.863717 6 C s 213 -7.982006 8 C s 358 7.828370 13 C s 68 -6.877758 3 C s 275 -5.840599 10 C s 39 5.769949 2 C s 15 5.459530 1 C px 159 5.244365 6 C s 17 4.920462 1 C pz Vector 248 Occ=0.000000D+00 E= 1.338546D+00 MO Center= -5.9D-01, -1.1D-01, -5.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -11.370080 9 C s 39 11.310157 2 C s 213 9.647614 8 C s 184 -9.493347 7 C s 126 4.608483 5 C s 43 -4.381556 2 C s 217 -4.282515 8 C s 333 4.104753 12 C s 41 3.738122 2 C py 188 3.744056 7 C s Vector 249 Occ=0.000000D+00 E= 1.339446D+00 MO Center= 2.6D-01, -1.7D-01, -6.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 5.138787 11 C s 130 -4.248127 5 C s 68 -4.124291 3 C s 359 3.758441 13 C px 358 3.708797 13 C s 184 3.609479 7 C s 329 -3.614695 12 C s 213 -3.447461 8 C s 97 3.415349 4 C s 218 -3.336826 8 C px Vector 250 Occ=0.000000D+00 E= 1.346881D+00 MO Center= -8.2D-03, 1.7D-01, -3.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 6.669133 12 C s 333 -6.514270 12 C s 101 -5.693263 4 C s 126 -5.664809 5 C s 300 -5.488429 11 C s 97 5.306308 4 C s 275 3.270566 10 C s 159 2.608941 6 C s 278 2.467948 10 C pz 303 -2.343888 11 C pz Vector 251 Occ=0.000000D+00 E= 1.349874D+00 MO Center= 1.3D-01, 2.1D-01, -8.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -6.189214 13 C s 39 6.119893 2 C s 68 -6.116630 3 C s 213 5.636882 8 C s 242 4.633324 9 C s 184 3.869965 7 C s 271 -3.809218 10 C s 218 -3.779433 8 C px 45 -3.662755 2 C py 69 -3.645714 3 C px Vector 252 Occ=0.000000D+00 E= 1.359248D+00 MO Center= 2.5D-01, 3.1D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 9.583460 8 C s 43 9.414942 2 C s 68 -7.509825 3 C s 333 -7.128537 12 C s 358 -7.044486 13 C s 159 -5.859099 6 C s 72 5.242666 3 C s 103 5.188290 4 C py 363 4.971000 13 C px 334 4.867386 12 C px Vector 253 Occ=0.000000D+00 E= 1.360188D+00 MO Center= 2.6D-01, 3.6D-01, -6.4D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.466787 7 C s 242 -11.365385 9 C s 101 9.003837 4 C s 272 -7.783702 10 C px 275 6.912197 10 C s 358 6.497605 13 C s 303 -6.450780 11 C pz 333 -5.863122 12 C s 156 -5.604565 6 C px 307 5.609819 11 C pz Vector 254 Occ=0.000000D+00 E= 1.365655D+00 MO Center= -1.9D-03, 2.5D-01, -3.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 9.085645 8 C px 358 -8.646796 13 C s 68 8.318594 3 C s 45 -7.448908 2 C py 99 6.917497 4 C py 39 6.724488 2 C s 359 -6.417811 13 C px 213 -6.175948 8 C s 271 -6.130384 10 C s 330 -5.929109 12 C px Vector 255 Occ=0.000000D+00 E= 1.375244D+00 MO Center= -1.5D-01, -2.8D-01, 5.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 -9.794899 12 C s 101 -9.503081 4 C s 43 9.370770 2 C s 217 8.882995 8 C s 130 7.195051 5 C s 126 -6.960028 5 C s 300 -6.458720 11 C s 304 6.247911 11 C s 155 6.150147 6 C s 271 5.535595 10 C s Vector 256 Occ=0.000000D+00 E= 1.378646D+00 MO Center= 2.3D-02, 2.9D-01, 5.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 8.172501 12 C s 358 -7.685638 13 C s 216 7.631850 8 C pz 97 -6.390823 4 C s 242 6.328602 9 C s 304 -6.316550 11 C s 186 6.197137 7 C py 271 -5.856420 10 C s 42 5.472378 2 C pz 303 -5.194816 11 C pz Vector 257 Occ=0.000000D+00 E= 1.381946D+00 MO Center= 5.8D-02, -4.8D-03, -8.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.767835 3 C s 155 12.260550 6 C s 271 11.715306 10 C s 358 10.495758 13 C s 97 -8.609520 4 C s 101 8.552357 4 C s 333 7.576810 12 C s 217 -7.317957 8 C s 184 -7.230263 7 C s 43 -6.596511 2 C s Vector 258 Occ=0.000000D+00 E= 1.389054D+00 MO Center= -6.6D-02, -2.8D-01, 6.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.626543 6 C s 271 -6.282751 10 C s 15 -5.336684 1 C px 159 -5.085675 6 C s 242 -4.894338 9 C s 130 -4.395262 5 C s 184 4.333070 7 C s 216 -4.217366 8 C pz 275 4.189648 10 C s 304 4.180741 11 C s Vector 259 Occ=0.000000D+00 E= 1.393320D+00 MO Center= 2.7D-02, -2.5D-01, 7.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.145898 3 C s 358 -8.089015 13 C s 329 -6.960686 12 C s 97 6.718431 4 C s 216 6.730512 8 C pz 39 -6.079822 2 C s 15 -5.581359 1 C px 359 5.542135 13 C px 155 -5.467253 6 C s 213 5.412702 8 C s Vector 260 Occ=0.000000D+00 E= 1.398657D+00 MO Center= -8.3D-02, 1.4D-01, -3.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -9.207531 6 C s 275 -8.983872 10 C s 184 -8.695973 7 C s 43 8.388576 2 C s 217 8.100827 8 C s 242 -8.022875 9 C s 334 6.565144 12 C px 307 -6.424384 11 C pz 103 5.837930 4 C py 188 -5.672150 7 C s Vector 261 Occ=0.000000D+00 E= 1.405126D+00 MO Center= -1.2D-01, 3.6D-01, -6.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.139983 2 C s 300 -9.138019 11 C s 213 -9.036493 8 C s 271 8.560433 10 C s 126 8.406486 5 C s 329 8.363438 12 C s 97 -8.285832 4 C s 304 7.459442 11 C s 130 -7.138198 5 C s 218 6.353376 8 C px Vector 262 Occ=0.000000D+00 E= 1.411161D+00 MO Center= 2.6D-01, 2.9D-02, -1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 8.412687 8 C s 329 -6.508987 12 C s 39 5.866900 2 C s 155 5.011503 6 C s 214 4.694445 8 C px 97 -4.193460 4 C s 40 -4.130000 2 C px 243 -3.888974 9 C px 126 -3.595370 5 C s 189 3.509689 7 C px Vector 263 Occ=0.000000D+00 E= 1.418981D+00 MO Center= 7.9D-02, 4.0D-01, -9.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.298956 5 C s 300 -6.199517 11 C s 155 -5.149475 6 C s 97 -4.527253 4 C s 159 3.483870 6 C s 41 3.406659 2 C py 275 -3.389412 10 C s 358 3.216803 13 C s 329 3.101646 12 C s 216 2.876705 8 C pz Vector 264 Occ=0.000000D+00 E= 1.423694D+00 MO Center= 7.2D-01, -2.7D-01, 3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -15.773508 11 C s 68 15.330883 3 C s 358 -12.771562 13 C s 329 10.210586 12 C s 271 8.606486 10 C s 333 -7.534813 12 C s 126 7.254682 5 C s 97 -6.982155 4 C s 101 6.378813 4 C s 39 -6.343982 2 C s Vector 265 Occ=0.000000D+00 E= 1.426499D+00 MO Center= -3.7D-01, 2.9D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 12.012069 13 C s 126 -8.949458 5 C s 184 8.112533 7 C s 68 6.435660 3 C s 242 5.914548 9 C s 41 -5.604396 2 C py 271 -5.546842 10 C s 213 -5.322184 8 C s 99 5.104732 4 C py 330 4.678610 12 C px Vector 266 Occ=0.000000D+00 E= 1.428711D+00 MO Center= -2.4D-01, 3.5D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -13.834254 5 C s 155 13.777993 6 C s 97 12.596020 4 C s 271 10.830820 10 C s 329 9.290354 12 C s 300 -8.112757 11 C s 68 -7.049540 3 C s 242 -6.369848 9 C s 359 -5.402704 13 C px 301 4.901806 11 C px Vector 267 Occ=0.000000D+00 E= 1.440202D+00 MO Center= 3.7D-01, 1.4D-01, -1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 8.286017 11 C s 68 6.920028 3 C s 304 6.362638 11 C s 97 -6.213783 4 C s 213 -6.007058 8 C s 130 -5.416594 5 C s 275 5.026799 10 C s 218 -4.887493 8 C px 15 -4.793277 1 C px 365 -4.280151 13 C pz Vector 268 Occ=0.000000D+00 E= 1.442151D+00 MO Center= -2.9D-01, 2.0D-02, 9.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -14.122863 5 C s 39 13.435319 2 C s 68 -12.470108 3 C s 358 -12.492281 13 C s 300 -11.603838 11 C s 213 11.126484 8 C s 329 9.099012 12 C s 97 8.897399 4 C s 184 -8.855021 7 C s 242 -7.971445 9 C s Vector 269 Occ=0.000000D+00 E= 1.456886D+00 MO Center= -5.0D-02, -1.6D-01, 6.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -15.132591 9 C s 184 14.799102 7 C s 271 12.137224 10 C s 155 -11.706584 6 C s 300 -11.329664 11 C s 126 11.254595 5 C s 329 9.521898 12 C s 97 -8.896614 4 C s 213 8.600947 8 C s 39 -7.802772 2 C s Vector 270 Occ=0.000000D+00 E= 1.478655D+00 MO Center= -1.8D-01, -4.9D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 5.580129 5 C s 216 5.168235 8 C pz 304 5.091771 11 C s 363 -4.884422 13 C px 186 -4.754349 7 C py 42 -4.710346 2 C pz 243 -4.585722 9 C px 101 4.482037 4 C s 333 4.277098 12 C s 69 -4.215878 3 C px Vector 271 Occ=0.000000D+00 E= 1.500795D+00 MO Center= 9.7D-02, -2.1D-01, 2.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -8.803847 8 C s 43 8.631589 2 C s 217 7.863445 8 C s 39 -7.770493 2 C s 363 6.642748 13 C px 101 -5.754519 4 C s 216 -5.185923 8 C pz 103 4.960938 4 C py 333 -4.801365 12 C s 73 -4.668015 3 C px Vector 272 Occ=0.000000D+00 E= 1.508738D+00 MO Center= -2.4D-01, 2.5D-01, 1.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 9.423523 8 C s 218 8.319054 8 C px 45 -8.188288 2 C py 159 7.007120 6 C s 275 -6.915746 10 C s 15 6.730121 1 C px 39 -6.406434 2 C s 358 -5.208714 13 C s 44 4.410538 2 C px 126 -4.008357 5 C s Vector 273 Occ=0.000000D+00 E= 1.513635D+00 MO Center= 1.4D-01, -5.7D-01, 4.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 13.058848 13 C s 242 9.534605 9 C s 329 -9.140077 12 C s 213 -7.869003 8 C s 39 -6.378293 2 C s 300 6.089941 11 C s 275 -5.707452 10 C s 304 5.720295 11 C s 271 -5.304872 10 C s 246 -5.013825 9 C s Vector 274 Occ=0.000000D+00 E= 1.515827D+00 MO Center= -3.7D-01, -2.3D-01, -1.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -20.807006 3 C s 39 19.739085 2 C s 184 -16.821327 7 C s 213 15.917352 8 C s 242 -14.260820 9 C s 358 -14.009574 13 C s 97 12.615524 4 C s 155 9.370638 6 C s 130 -9.207279 5 C s 10 -8.748010 1 C s Vector 275 Occ=0.000000D+00 E= 1.529436D+00 MO Center= -4.9D-02, -2.4D-01, 6.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -21.723883 8 C s 39 20.777314 2 C s 304 18.228049 11 C s 130 -17.876284 5 C s 242 15.108928 9 C s 184 -14.688701 7 C s 217 11.130289 8 C s 43 -10.651143 2 C s 218 10.502717 8 C px 72 10.442018 3 C s Vector 276 Occ=0.000000D+00 E= 1.545361D+00 MO Center= -2.8D-01, -8.2D-01, 2.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 8.131026 11 C s 275 -7.713948 10 C s 130 7.287599 5 C s 159 -6.925196 6 C s 218 6.471117 8 C px 45 6.300026 2 C py 217 6.181693 8 C s 358 6.172393 13 C s 43 6.111033 2 C s 246 -5.969497 9 C s Vector 277 Occ=0.000000D+00 E= 1.557783D+00 MO Center= -4.8D-01, -1.9D-01, 9.7D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 15.221972 5 C s 358 13.420374 13 C s 68 -13.300809 3 C s 43 11.929076 2 C s 304 -11.865467 11 C s 101 -10.964661 4 C s 97 10.200982 4 C s 329 -9.064672 12 C s 216 -8.832416 8 C pz 217 -8.777665 8 C s Vector 278 Occ=0.000000D+00 E= 1.563161D+00 MO Center= 7.9D-01, 3.3D-01, -5.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 27.725503 11 C s 130 23.939280 5 C s 217 14.750398 8 C s 246 -13.292187 9 C s 300 -13.080595 11 C s 188 -12.146463 7 C s 329 12.061110 12 C s 43 11.909977 2 C s 362 -10.862045 13 C s 126 -10.733150 5 C s Vector 279 Occ=0.000000D+00 E= 1.569590D+00 MO Center= -1.0D-01, 7.6D-01, 3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 18.844741 5 C s 155 16.353365 6 C s 159 -15.489809 6 C s 217 -15.535994 8 C s 304 -14.838682 11 C s 218 -13.831022 8 C px 333 13.359090 12 C s 45 11.893960 2 C py 188 -11.279589 7 C s 72 -11.150656 3 C s Vector 280 Occ=0.000000D+00 E= 1.569682D+00 MO Center= -2.5D-02, -1.4D-01, -5.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 22.666339 4 C s 333 18.415168 12 C s 43 -18.305815 2 C s 217 -10.533879 8 C s 271 10.160914 10 C s 275 -9.632943 10 C s 278 -8.532452 10 C pz 97 -8.258245 4 C s 242 -7.987094 9 C s 249 6.893504 9 C pz Vector 281 Occ=0.000000D+00 E= 1.590931D+00 MO Center= -9.5D-02, -3.6D-01, 9.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.848516 7 C s 242 -11.667098 9 C s 155 -9.504577 6 C s 271 8.867248 10 C s 17 7.414498 1 C pz 101 -6.547297 4 C s 333 6.387121 12 C s 39 -6.338356 2 C s 218 -5.408306 8 C px 44 -5.251419 2 C px Vector 282 Occ=0.000000D+00 E= 1.595109D+00 MO Center= -1.9D-01, -2.7D-01, 1.3D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 9.636121 11 C s 130 7.935741 5 C s 217 5.695558 8 C s 39 5.192487 2 C s 43 5.085735 2 C s 218 4.910605 8 C px 213 4.779069 8 C s 246 -4.548540 9 C s 242 -4.516854 9 C s 275 -4.498508 10 C s Vector 283 Occ=0.000000D+00 E= 1.626276D+00 MO Center= -1.5D-01, -2.7D-01, 7.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -8.281326 9 C s 184 8.068426 7 C s 17 6.431859 1 C pz 155 -5.920331 6 C s 271 5.920794 10 C s 13 4.293260 1 C pz 39 -3.679558 2 C s 213 3.490256 8 C s 380 3.035995 14 H s 390 -3.034832 15 H s Vector 284 Occ=0.000000D+00 E= 1.669884D+00 MO Center= -3.7D-01, -7.1D-01, 1.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.417927 1 C s 329 -7.598558 12 C s 97 -7.186658 4 C s 358 6.131535 13 C s 6 -5.396140 1 C s 43 -5.363225 2 C s 68 5.151094 3 C s 213 -5.094587 8 C s 217 -5.010510 8 C s 101 4.920967 4 C s Vector 285 Occ=0.000000D+00 E= 1.681409D+00 MO Center= -5.7D-02, -1.6D-01, 3.5D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.139203 1 C s 304 9.792861 11 C s 130 9.078720 5 C s 6 -7.040534 1 C s 363 -6.120313 13 C px 362 -5.485577 13 C s 72 -5.237543 3 C s 27 -4.790854 1 C dyy 103 -4.726417 4 C py 24 -4.528811 1 C dxx Vector 286 Occ=0.000000D+00 E= 1.704156D+00 MO Center= 3.7D-03, -4.3D-01, 1.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 16.754432 2 C s 213 -15.697531 8 C s 68 -14.377702 3 C s 358 14.122850 13 C s 184 -9.759752 7 C s 242 9.075797 9 C s 97 8.309014 4 C s 329 -7.880194 12 C s 304 6.848952 11 C s 130 -6.682856 5 C s Vector 287 Occ=0.000000D+00 E= 1.708534D+00 MO Center= -3.4D-02, 2.5D-01, -5.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -12.280180 3 C s 358 11.960259 13 C s 39 11.639107 2 C s 213 -11.117141 8 C s 126 -8.332985 5 C s 97 8.143846 4 C s 300 7.984699 11 C s 329 -8.023559 12 C s 304 -5.910972 11 C s 184 -5.856158 7 C s Vector 288 Occ=0.000000D+00 E= 1.715032D+00 MO Center= -3.0D-02, -1.3D-01, 2.7D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -7.486343 4 C s 333 -7.267722 12 C s 217 6.924349 8 C s 43 6.856651 2 C s 213 4.273939 8 C s 10 4.134689 1 C s 245 -3.771847 9 C pz 6 -3.645323 1 C s 249 -3.528358 9 C pz 186 3.247853 7 C py Vector 289 Occ=0.000000D+00 E= 1.720700D+00 MO Center= -1.7D-01, -2.9D-01, 8.7D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 7.732823 9 C s 184 7.431220 7 C s 213 -7.451428 8 C s 39 -6.743241 2 C s 41 -4.910741 2 C py 155 -4.034947 6 C s 214 -4.003515 8 C px 271 -4.021945 10 C s 216 3.601083 8 C pz 10 -3.536269 1 C s Vector 290 Occ=0.000000D+00 E= 1.753027D+00 MO Center= -1.5D-01, -1.3D-01, 5.4D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 5.784930 8 C s 68 -5.126950 3 C s 39 -5.053153 2 C s 40 -4.572577 2 C px 216 -4.592633 8 C pz 42 -4.503690 2 C pz 271 4.370527 10 C s 242 -4.170740 9 C s 155 -4.039005 6 C s 358 3.994014 13 C s Vector 291 Occ=0.000000D+00 E= 1.772106D+00 MO Center= 5.4D-01, -3.8D-01, 1.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -8.163354 13 C s 68 7.532044 3 C s 275 3.811043 10 C s 333 -3.771649 12 C s 42 3.635094 2 C pz 40 3.612748 2 C px 216 3.480801 8 C pz 214 3.456630 8 C px 101 3.253803 4 C s 184 -2.913005 7 C s Vector 292 Occ=0.000000D+00 E= 1.776426D+00 MO Center= -5.9D-01, 1.9D-01, -6.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.791853 1 C s 68 4.416719 3 C s 159 -4.239126 6 C s 6 -3.871191 1 C s 213 -3.765836 8 C s 271 -3.706509 10 C s 39 -3.466871 2 C s 155 -3.344453 6 C s 275 -3.230927 10 C s 304 3.051817 11 C s Vector 293 Occ=0.000000D+00 E= 1.815654D+00 MO Center= -2.0D-01, -4.6D-01, 1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 14.666117 1 C s 213 -13.053944 8 C s 39 -12.896403 2 C s 242 12.231771 9 C s 184 11.999786 7 C s 6 -7.372113 1 C s 130 6.978456 5 C s 304 6.853722 11 C s 271 -6.020879 10 C s 155 -5.861986 6 C s Vector 294 Occ=0.000000D+00 E= 1.881253D+00 MO Center= -1.7D-01, 2.5D-01, -4.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 3.413560 4 C py 359 -3.051836 13 C px 303 2.808663 11 C pz 272 2.728833 10 C px 69 -2.646303 3 C px 316 2.631070 11 C dxz 330 -2.628222 12 C px 115 -2.556292 4 C dyz 129 2.466114 5 C pz 159 -2.396938 6 C s Vector 295 Occ=0.000000D+00 E= 1.888796D+00 MO Center= 4.2D-01, 2.2D-01, -8.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.467751 3 C s 330 3.218593 12 C px 359 3.044039 13 C px 358 2.946579 13 C s 272 -2.925786 10 C px 316 -2.882690 11 C dxz 303 -2.860664 11 C pz 229 -2.766804 8 C dxz 275 -2.725303 10 C s 99 2.704503 4 C py Vector 296 Occ=0.000000D+00 E= 1.994872D+00 MO Center= 1.3D-01, 7.5D-02, -2.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -5.612766 11 C s 126 5.397764 5 C s 271 3.963300 10 C s 155 -3.854786 6 C s 130 3.260999 5 C s 304 -3.174836 11 C s 329 3.082063 12 C s 97 -2.831827 4 C s 319 -2.485320 11 C dzz 184 2.356053 7 C s Vector 297 Occ=0.000000D+00 E= 1.996657D+00 MO Center= 3.8D-01, -1.7D-01, 9.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 2.419257 13 C dxz 15 2.069054 1 C px 333 -2.065980 12 C s 101 2.033812 4 C s 300 -1.923406 11 C s 285 1.861797 10 C dxx 316 1.861067 11 C dxz 329 -1.845780 12 C s 45 -1.811060 2 C py 271 1.736958 10 C s Vector 298 Occ=0.000000D+00 E= 2.001334D+00 MO Center= -5.4D-02, 2.5D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.360778 4 C s 329 5.012601 12 C s 68 -3.777632 3 C s 358 -3.693860 13 C s 10 -3.061563 1 C s 345 -3.074693 12 C dxz 374 -2.751549 13 C dxz 114 2.456799 4 C dyy 316 -2.435706 11 C dxz 84 -2.275322 3 C dxz Vector 299 Occ=0.000000D+00 E= 2.002453D+00 MO Center= 4.2D-02, 5.4D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.515806 5 C s 300 5.206902 11 C s 130 4.914292 5 C s 304 4.843754 11 C s 155 -3.557562 6 C s 10 3.454708 1 C s 271 -3.184821 10 C s 170 2.860449 6 C dxy 144 2.727666 5 C dyz 319 2.444117 11 C dzz Vector 300 Occ=0.000000D+00 E= 2.009263D+00 MO Center= 2.2D-02, 5.7D-01, -9.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.879584 4 C s 329 -3.820176 12 C s 358 3.574596 13 C s 68 -3.251929 3 C s 345 2.790489 12 C dxz 126 -2.469528 5 C s 114 2.385086 4 C dyy 300 2.341565 11 C s 202 2.275682 7 C dyz 287 2.264240 10 C dxz Vector 301 Occ=0.000000D+00 E= 2.031374D+00 MO Center= -7.2D-02, -3.7D-02, -1.4D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.498996 1 C s 271 -5.358184 10 C s 155 -5.208201 6 C s 242 3.845008 9 C s 184 3.605578 7 C s 6 -3.256330 1 C s 126 3.037863 5 C s 300 3.038633 11 C s 359 2.821553 13 C px 329 -2.758989 12 C s Vector 302 Occ=0.000000D+00 E= 2.071153D+00 MO Center= 1.8D-01, -1.9D-01, 4.3D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 7.662966 12 C s 10 7.582894 1 C s 358 -6.912656 13 C s 300 -6.546326 11 C s 97 6.311926 4 C s 271 6.120065 10 C s 68 -5.817246 3 C s 126 -5.327864 5 C s 214 5.267191 8 C px 155 4.869805 6 C s Vector 303 Occ=0.000000D+00 E= 2.079787D+00 MO Center= -2.2D-01, 6.5D-02, 1.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 8.676846 6 C s 97 8.461868 4 C s 126 -7.998554 5 C s 271 -7.904299 10 C s 68 -7.432548 3 C s 329 -7.289657 12 C s 184 -7.087812 7 C s 300 7.014082 11 C s 242 6.394712 9 C s 358 6.138861 13 C s Vector 304 Occ=0.000000D+00 E= 2.103958D+00 MO Center= -1.0D-01, -3.5D-01, 8.4D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 4.624710 2 C py 242 4.173366 9 C s 184 -4.123286 7 C s 256 4.136251 9 C dxx 227 -3.953644 8 C dxx 354 3.825912 13 C s 64 -3.756398 3 C s 214 -3.584897 8 C px 55 3.487467 2 C dxz 449 -3.338162 21 H s Vector 305 Occ=0.000000D+00 E= 2.195092D+00 MO Center= -1.2D-01, -3.0D-01, 8.2D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 258 6.849425 9 C dxz 54 -5.744855 2 C dxy 242 -5.686380 9 C s 184 5.627404 7 C s 213 5.446518 8 C s 39 -5.380057 2 C s 86 -5.107415 3 C dyz 439 4.561747 20 H s 449 -4.544451 21 H s 200 -4.407998 7 C dxz Vector 306 Occ=0.000000D+00 E= 2.215047D+00 MO Center= -2.0D-01, -4.7D-01, 1.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.623389 1 C s 6 -6.926495 1 C s 56 5.156376 2 C dyy 232 5.141679 8 C dzz 372 -5.042858 13 C dxx 24 -4.929625 1 C dxx 29 -4.739329 1 C dzz 354 -4.603381 13 C s 64 -4.555125 3 C s 209 4.506460 8 C s Vector 307 Occ=0.000000D+00 E= 2.264180D+00 MO Center= 1.1D-02, 2.7D-02, -1.2D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.465409 11 C dxx 469 -5.783017 23 H s 419 -5.733819 18 H s 39 -5.269403 2 C s 296 5.158265 11 C s 122 5.097960 5 C s 143 4.940854 5 C dyy 213 -4.818131 8 C s 141 -4.299334 5 C dxy 267 -4.035409 10 C s Vector 308 Occ=0.000000D+00 E= 2.317980D+00 MO Center= 1.5D-01, 4.1D-01, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.578262 11 C dxx 126 10.943782 5 C s 419 10.930053 18 H s 300 -10.792632 11 C s 469 -10.808499 23 H s 155 -9.885432 6 C s 271 9.928156 10 C s 459 9.923267 22 H s 429 -9.862912 19 H s 141 9.805484 5 C dxy Vector 309 Occ=0.000000D+00 E= 2.324881D+00 MO Center= 3.0D-02, -4.3D-02, 3.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 479 -7.461776 24 H s 345 6.928680 12 C dxz 409 6.867784 17 H s 489 6.612135 25 H s 399 -6.222269 16 H s 113 -6.056873 4 C dxz 329 -5.568702 12 C s 377 -5.417261 13 C dzz 86 5.147838 3 C dyz 85 5.095165 3 C dyy Vector 310 Occ=0.000000D+00 E= 2.353365D+00 MO Center= -1.2D-01, -1.6D-01, 2.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 9.889653 12 C s 345 -9.895512 12 C dxz 97 9.825641 4 C s 409 9.850704 17 H s 479 9.732848 24 H s 113 -9.007641 4 C dxz 68 -8.873726 3 C s 358 -8.878500 13 C s 300 -8.349328 11 C s 399 -8.304576 16 H s Vector 311 Occ=0.000000D+00 E= 2.368289D+00 MO Center= 8.0D-02, 1.5D-01, -3.9D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 429 10.211818 19 H s 459 10.144959 22 H s 258 9.737240 9 C dxz 155 9.333731 6 C s 173 -9.300998 6 C dyz 271 9.179015 10 C s 439 -9.062527 20 H s 449 -9.070514 21 H s 184 -8.956885 7 C s 242 -8.912610 9 C s Vector 312 Occ=0.000000D+00 E= 2.668637D+00 MO Center= 5.7D-01, -1.4D-02, -3.8D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 6.137830 5 C s 304 -6.091471 11 C s 43 3.933755 2 C s 188 -3.072154 7 C s 362 2.902966 13 C s 217 -2.805011 8 C s 246 2.537225 9 C s 72 -2.523134 3 C s 159 -2.302341 6 C s 101 -2.163213 4 C s Vector 313 Occ=0.000000D+00 E= 2.677253D+00 MO Center= -3.4D-01, 5.0D-01, -9.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 5.212125 8 C s 43 4.559894 2 C s 333 -3.662932 12 C s 101 -3.389437 4 C s 363 2.931272 13 C px 246 -2.501114 9 C s 73 -2.263337 3 C px 10 -2.237607 1 C s 72 2.131064 3 C s 103 2.081404 4 C py Vector 314 Occ=0.000000D+00 E= 2.785931D+00 MO Center= 1.8D-02, 4.3D-01, -8.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 409 2.683742 17 H s 479 2.490390 24 H s 429 2.444115 19 H s 459 2.234433 22 H s 43 2.084272 2 C s 217 1.986316 8 C s 39 -1.629598 2 C s 10 1.499171 1 C s 213 -1.468978 8 C s 363 1.454282 13 C px Vector 315 Occ=0.000000D+00 E= 2.795669D+00 MO Center= 2.1D-01, -2.1D-01, 3.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.821480 4 C s 333 -2.831062 12 C s 479 -2.341145 24 H s 184 -2.194690 7 C s 409 2.127884 17 H s 130 2.062297 5 C s 304 -1.999189 11 C s 242 1.959583 9 C s 15 1.638552 1 C px 13 -1.431853 1 C pz Vector 316 Occ=0.000000D+00 E= 2.799228D+00 MO Center= 1.6D+00, -2.2D-01, -6.7D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 3.510726 5 C s 304 1.704524 11 C s 72 -1.473319 3 C s 188 -1.257620 7 C s 39 -1.150653 2 C s 358 1.113595 13 C s 362 -1.081395 13 C s 103 -0.975382 4 C py 269 0.978186 10 C py 327 -0.972901 12 C py Vector 317 Occ=0.000000D+00 E= 2.800621D+00 MO Center= -1.3D+00, 1.1D+00, -1.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 3.339342 11 C s 130 -1.669945 5 C s 15 -1.659081 1 C px 217 1.591879 8 C s 45 1.388876 2 C py 43 -1.347446 2 C s 159 -1.350100 6 C s 336 1.344650 12 C pz 363 -1.141620 13 C px 362 -1.005878 13 C s Vector 318 Occ=0.000000D+00 E= 2.808718D+00 MO Center= 2.5D-01, 3.9D-01, -1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.258541 2 C s 217 1.185099 8 C s 101 -0.970137 4 C s 298 -0.914527 11 C py 242 -0.810639 9 C s 188 -0.777832 7 C s 68 -0.724719 3 C s 358 -0.728301 13 C s 159 -0.696259 6 C s 246 -0.696119 9 C s Vector 319 Occ=0.000000D+00 E= 2.815600D+00 MO Center= 3.9D-02, 4.4D-01, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 2.286331 5 C s 304 -2.284669 11 C s 218 -1.728159 8 C px 72 -1.655561 3 C s 362 1.589234 13 C s 333 1.470336 12 C s 217 -1.436249 8 C s 101 -1.409928 4 C s 246 1.359218 9 C s 275 1.346785 10 C s Vector 320 Occ=0.000000D+00 E= 2.839887D+00 MO Center= 4.9D-03, 5.8D-02, -2.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -3.982035 11 C s 130 3.958055 5 C s 159 2.991861 6 C s 275 -2.895403 10 C s 217 -2.658958 8 C s 459 -2.480648 22 H s 429 2.447537 19 H s 43 2.327476 2 C s 336 -2.275597 12 C pz 213 -2.249258 8 C s Vector 321 Occ=0.000000D+00 E= 2.866795D+00 MO Center= -1.2D-01, -2.8D-02, 4.2D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.411896 1 C s 213 -2.726522 8 C s 214 2.239246 8 C px 43 2.091028 2 C s 363 2.034803 13 C px 101 -1.948493 4 C s 275 -1.952209 10 C s 217 1.854870 8 C s 39 -1.703339 2 C s 333 -1.637233 12 C s Vector 322 Occ=0.000000D+00 E= 2.872389D+00 MO Center= 1.0D-01, -3.5D-01, 4.7D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.209160 6 C s 275 -4.953975 10 C s 218 4.435410 8 C px 45 -4.197777 2 C py 15 3.622756 1 C px 13 2.771168 1 C pz 39 2.709600 2 C s 103 -2.645187 4 C py 358 2.442858 13 C s 379 2.363633 14 H s Vector 323 Occ=0.000000D+00 E= 2.910098D+00 MO Center= -2.6D-01, -3.5D-01, 1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.775492 7 C s 242 -2.738651 9 C s 218 2.709392 8 C px 13 2.465928 1 C pz 159 2.358260 6 C s 15 2.313732 1 C px 275 -2.197873 10 C s 45 -2.185978 2 C py 379 2.062487 14 H s 130 1.996789 5 C s Vector 324 Occ=0.000000D+00 E= 2.911024D+00 MO Center= 5.9D-02, -3.9D-02, 1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 489 -2.614788 25 H s 399 2.565659 16 H s 449 2.368926 21 H s 439 -2.223667 20 H s 459 1.936312 22 H s 479 -1.923205 24 H s 429 -1.879996 19 H s 409 1.714323 17 H s 130 1.604925 5 C s 15 1.518946 1 C px Vector 325 Occ=0.000000D+00 E= 2.915274D+00 MO Center= -1.5D-01, -2.1D-01, 6.3D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 1.848559 11 C s 363 -1.770199 13 C px 130 1.721326 5 C s 218 1.718326 8 C px 73 1.548678 3 C px 103 -1.524911 4 C py 362 -1.447141 13 C s 72 -1.367069 3 C s 44 -1.331180 2 C px 189 1.328484 7 C px Vector 326 Occ=0.000000D+00 E= 2.929597D+00 MO Center= -3.8D-03, 5.2D-02, -2.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.219735 4 C s 333 4.088603 12 C s 43 -2.830054 2 C s 217 -2.832277 8 C s 409 2.484722 17 H s 479 2.431534 24 H s 459 -2.135996 22 H s 130 -2.074829 5 C s 304 -2.067562 11 C s 429 -2.072271 19 H s Vector 327 Occ=0.000000D+00 E= 2.984393D+00 MO Center= -7.6D-02, 4.4D-02, -6.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.274796 1 C s 419 -3.049183 18 H s 469 -2.877386 23 H s 39 -2.854288 2 C s 43 2.760029 2 C s 213 -2.576472 8 C s 217 2.557535 8 C s 126 -2.314316 5 C s 301 2.275420 11 C px 300 -2.181926 11 C s Vector 328 Occ=0.000000D+00 E= 3.010860D+00 MO Center= 8.2D-02, 2.5D-02, -1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 469 3.045199 23 H s 213 2.928654 8 C s 419 -2.896790 18 H s 39 -2.556553 2 C s 301 -2.550768 11 C px 300 2.533740 11 C s 126 -2.455657 5 C s 128 2.188934 5 C py 358 -1.714597 13 C s 314 -1.597166 11 C dxx Vector 329 Occ=0.000000D+00 E= 3.031127D+00 MO Center= 4.4D-02, 4.6D-02, -4.1D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 5.254386 5 C s 304 4.906018 11 C s 45 3.137665 2 C py 39 2.744508 2 C s 218 2.683983 8 C px 419 2.605650 18 H s 213 2.553599 8 C s 358 -2.504881 13 C s 68 -2.363607 3 C s 72 -2.262425 3 C s Vector 330 Occ=0.000000D+00 E= 3.037029D+00 MO Center= 1.7D-01, 3.5D-01, -1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 3.448376 8 C px 469 2.445949 23 H s 300 2.388269 11 C s 362 -2.335648 13 C s 275 -2.226822 10 C s 304 2.202018 11 C s 126 -2.142127 5 C s 301 -2.122768 11 C px 45 -2.036758 2 C py 101 2.042014 4 C s Vector 331 Occ=0.000000D+00 E= 3.058524D+00 MO Center= -3.2D-02, 6.2D-02, -8.1D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.496592 3 C s 358 3.365907 13 C s 217 -2.833196 8 C s 43 -2.748335 2 C s 39 -2.498296 2 C s 213 -2.426742 8 C s 101 1.992633 4 C s 242 1.962148 9 C s 184 1.818652 7 C s 333 1.756208 12 C s Vector 332 Occ=0.000000D+00 E= 3.072440D+00 MO Center= 6.2D-02, 6.2D-02, -2.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -4.454460 10 C s 155 4.392868 6 C s 242 3.774582 9 C s 184 -3.687727 7 C s 68 3.157540 3 C s 358 -3.164903 13 C s 274 -2.942406 10 C pz 329 2.873134 12 C s 459 -2.835764 22 H s 97 -2.816826 4 C s Vector 333 Occ=0.000000D+00 E= 3.096000D+00 MO Center= 4.6D-01, -2.5D-01, 1.4D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.995298 10 C s 242 -4.904343 9 C s 155 4.691188 6 C s 184 -4.463086 7 C s 449 -3.542612 21 H s 439 -3.121040 20 H s 245 -2.909422 9 C pz 274 2.913804 10 C pz 459 2.877202 22 H s 429 2.770852 19 H s Vector 334 Occ=0.000000D+00 E= 3.101553D+00 MO Center= -3.5D-01, 3.0D-01, -1.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 3.346442 5 C s 304 -3.206168 11 C s 43 2.508841 2 C s 184 -2.343341 7 C s 155 2.153990 6 C s 439 -1.974805 20 H s 188 -1.706784 7 C s 97 -1.626960 4 C s 217 -1.562255 8 C s 13 1.550896 1 C pz Vector 335 Occ=0.000000D+00 E= 3.125118D+00 MO Center= -1.6D-01, -2.6D-01, 1.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.933676 13 C s 329 -4.443728 12 C s 68 4.201420 3 C s 97 -3.863721 4 C s 213 -3.190671 8 C s 479 -2.704741 24 H s 300 2.471794 11 C s 409 -2.482918 17 H s 39 -2.429195 2 C s 6 -2.364534 1 C s Vector 336 Occ=0.000000D+00 E= 3.126688D+00 MO Center= -1.1D-01, -1.1D-01, 6.1D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.619752 1 C s 184 -4.156686 7 C s 41 3.829109 2 C py 304 3.809902 11 C s 130 3.710704 5 C s 214 3.486188 8 C px 242 -3.490870 9 C s 159 -2.718639 6 C s 379 -2.411777 14 H s 275 -2.394760 10 C s Vector 337 Occ=0.000000D+00 E= 3.137788D+00 MO Center= 1.8D-01, 1.1D-01, -7.5D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.173763 3 C s 358 -3.803325 13 C s 39 -3.618553 2 C s 97 -3.621412 4 C s 213 3.171656 8 C s 329 2.906970 12 C s 242 -2.639265 9 C s 184 1.936649 7 C s 126 1.622771 5 C s 399 1.620092 16 H s Vector 338 Occ=0.000000D+00 E= 3.151602D+00 MO Center= 6.2D-02, 5.4D-02, -9.6D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.348389 13 C s 329 -2.102358 12 C s 68 1.967679 3 C s 213 -1.970584 8 C s 242 1.891139 9 C s 97 -1.794403 4 C s 271 -1.763499 10 C s 39 -1.740499 2 C s 184 1.605565 7 C s 155 -1.514183 6 C s Vector 339 Occ=0.000000D+00 E= 3.160377D+00 MO Center= -1.2D-01, 1.0D-01, -2.4D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.044597 3 C s 97 -2.840445 4 C s 358 -2.775011 13 C s 329 2.590157 12 C s 39 -2.352512 2 C s 126 2.339820 5 C s 184 2.299745 7 C s 300 -2.179529 11 C s 213 1.980475 8 C s 155 -1.966304 6 C s Vector 340 Occ=0.000000D+00 E= 3.184649D+00 MO Center= -1.5D-01, 1.1D-01, -1.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.806983 1 C pz 379 1.776564 14 H s 41 -1.653978 2 C py 459 -1.656690 22 H s 214 1.567800 8 C px 389 -1.558676 15 H s 429 1.552094 19 H s 300 1.351538 11 C s 97 -1.340111 4 C s 155 -1.334219 6 C s Vector 341 Occ=0.000000D+00 E= 3.190445D+00 MO Center= 1.6D-01, -1.9D-01, 3.7D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.277122 10 C s 242 -4.960259 9 C s 358 -4.849900 13 C s 155 4.743622 6 C s 68 -4.587294 3 C s 184 -4.584411 7 C s 329 4.565503 12 C s 97 4.266547 4 C s 214 3.569507 8 C px 39 3.129612 2 C s Vector 342 Occ=0.000000D+00 E= 3.221032D+00 MO Center= -1.1D-01, -8.9D-02, 1.8D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.236733 5 C s 300 -4.112217 11 C s 184 4.044355 7 C s 155 -3.898069 6 C s 242 -3.897990 9 C s 271 3.618474 10 C s 68 3.046542 3 C s 358 -2.873191 13 C s 429 -2.668202 19 H s 459 2.568220 22 H s Vector 343 Occ=0.000000D+00 E= 3.253609D+00 MO Center= 3.6D-02, -1.3D-01, 3.7D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.886618 1 C s 304 3.716053 11 C s 130 3.634193 5 C s 213 2.793918 8 C s 329 2.755017 12 C s 39 2.679554 2 C s 97 2.575916 4 C s 45 2.540132 2 C py 214 2.492348 8 C px 41 2.260243 2 C py Vector 344 Occ=0.000000D+00 E= 3.267249D+00 MO Center= -2.7D-02, -1.3D-01, 3.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -3.589089 8 C s 39 3.469529 2 C s 304 2.815177 11 C s 130 -2.668725 5 C s 242 2.448542 9 C s 184 -2.142210 7 C s 271 -2.126651 10 C s 155 2.004388 6 C s 13 -1.757541 1 C pz 358 1.756905 13 C s Vector 345 Occ=0.000000D+00 E= 3.279710D+00 MO Center= -1.5D-01, -1.4D-01, 3.5D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.056434 1 C s 126 3.319668 5 C s 300 3.167421 11 C s 130 3.107741 5 C s 304 3.062972 11 C s 97 -2.959213 4 C s 329 -2.531139 12 C s 43 2.236460 2 C s 217 2.155470 8 C s 429 -2.140238 19 H s Vector 346 Occ=0.000000D+00 E= 3.283627D+00 MO Center= 2.2D-01, 2.4D-01, -6.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.988143 1 C s 300 -2.731619 11 C s 126 -2.616023 5 C s 155 -2.495005 6 C s 271 -2.464224 10 C s 68 -2.095435 3 C s 39 2.046630 2 C s 358 -2.040643 13 C s 213 1.884503 8 C s 361 1.558261 13 C pz Vector 347 Occ=0.000000D+00 E= 3.295160D+00 MO Center= 1.2D-01, 8.7D-02, -3.4D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.069277 10 C s 329 1.806897 12 C s 97 -1.721308 4 C s 155 -1.709193 6 C s 159 1.128593 6 C s 275 -0.999763 10 C s 301 0.853662 11 C px 242 -0.824148 9 C s 469 -0.776268 23 H s 304 -0.765046 11 C s Vector 348 Occ=0.000000D+00 E= 3.302648D+00 MO Center= -4.7D-02, 2.9D-01, -5.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.780324 1 C s 214 0.930156 8 C px 329 -0.899662 12 C s 389 -0.876868 15 H s 97 -0.822081 4 C s 379 -0.776895 14 H s 155 -0.764768 6 C s 271 -0.765653 10 C s 333 0.650392 12 C s 40 -0.645391 2 C px Vector 349 Occ=0.000000D+00 E= 3.315850D+00 MO Center= 3.7D-02, 3.3D-01, -7.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.552726 4 C s 329 -5.152312 12 C s 155 4.155525 6 C s 271 -3.592887 10 C s 358 2.624685 13 C s 68 -2.437007 3 C s 419 -2.191605 18 H s 184 -2.163630 7 C s 469 2.040943 23 H s 242 1.980412 9 C s Vector 350 Occ=0.000000D+00 E= 3.316562D+00 MO Center= 7.4D-02, -6.6D-02, 2.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.153829 1 C s 329 -2.440354 12 C s 217 2.388106 8 C s 43 2.342450 2 C s 271 -1.955264 10 C s 242 1.834575 9 C s 68 -1.738905 3 C s 101 -1.461958 4 C s 358 -1.303339 13 C s 184 1.272472 7 C s Vector 351 Occ=0.000000D+00 E= 3.331767D+00 MO Center= -1.8D-01, -2.9D-01, 8.6D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -3.467241 11 C s 130 3.415667 5 C s 68 -2.948397 3 C s 358 2.724846 13 C s 213 -2.529212 8 C s 39 2.498774 2 C s 15 2.313150 1 C px 17 2.214070 1 C pz 43 2.214895 2 C s 217 -1.994917 8 C s Vector 352 Occ=0.000000D+00 E= 3.335963D+00 MO Center= 1.6D-02, 2.1D-02, -2.1D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.056286 4 C s 329 -1.782617 12 C s 155 1.695259 6 C s 271 -1.701421 10 C s 379 1.615616 14 H s 184 -1.578918 7 C s 389 -1.529255 15 H s 13 1.447683 1 C pz 101 -1.362920 4 C s 242 1.279389 9 C s Vector 353 Occ=0.000000D+00 E= 3.341402D+00 MO Center= -2.9D-02, 1.9D-01, -3.2D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.631946 1 C s 41 2.906375 2 C py 184 -2.523737 7 C s 214 2.402898 8 C px 242 -2.339540 9 C s 271 -2.330136 10 C s 304 2.312673 11 C s 130 2.097014 5 C s 155 -2.038805 6 C s 216 -1.756897 8 C pz Vector 354 Occ=0.000000D+00 E= 3.368522D+00 MO Center= 1.5D-01, -1.2D-01, -1.8D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -2.276812 10 C s 155 2.125369 6 C s 329 1.635081 12 C s 130 -1.544394 5 C s 97 -1.467006 4 C s 304 1.367683 11 C s 15 -1.280084 1 C px 13 -1.183455 1 C pz 43 -1.008907 2 C s 489 -0.956512 25 H s Vector 355 Occ=0.000000D+00 E= 3.379362D+00 MO Center= 8.7D-01, -2.9D-01, 1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -3.024966 13 C s 271 2.766108 10 C s 304 2.434611 11 C s 39 2.113031 2 C s 10 -2.008309 1 C s 68 1.972989 3 C s 155 -1.922177 6 C s 217 1.912933 8 C s 130 -1.902165 5 C s 479 1.699673 24 H s Vector 356 Occ=0.000000D+00 E= 3.380803D+00 MO Center= -1.0D+00, 3.9D-01, -1.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.130340 1 C s 68 2.745075 3 C s 213 -2.530098 8 C s 155 -2.353389 6 C s 126 2.098467 5 C s 300 1.737233 11 C s 409 -1.738140 17 H s 41 1.699460 2 C py 39 -1.539735 2 C s 439 1.371507 20 H s Vector 357 Occ=0.000000D+00 E= 3.393943D+00 MO Center= 2.4D-01, 1.6D-01, -6.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -4.485437 8 C s 10 4.243612 1 C s 39 -3.954214 2 C s 97 2.807542 4 C s 333 2.532255 12 C s 300 2.498349 11 C s 217 -2.296601 8 C s 43 -2.199851 2 C s 101 2.179594 4 C s 126 2.166123 5 C s Vector 358 Occ=0.000000D+00 E= 3.397117D+00 MO Center= 4.5D-01, 2.2D-01, -6.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -8.087172 9 C s 184 7.668195 7 C s 358 5.095443 13 C s 216 -4.537638 8 C pz 68 -3.543779 3 C s 245 -2.985643 9 C pz 42 -2.766952 2 C pz 157 2.497704 6 C py 329 2.329166 12 C s 97 -2.285198 4 C s Vector 359 Occ=0.000000D+00 E= 3.399523D+00 MO Center= -1.5D-01, -2.6D-02, 2.2D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.502497 3 C s 358 4.560010 13 C s 217 -3.645965 8 C s 329 -3.232513 12 C s 43 -3.184111 2 C s 39 3.078850 2 C s 271 -2.887066 10 C s 155 -2.736542 6 C s 242 2.545356 9 C s 333 2.518227 12 C s Vector 360 Occ=0.000000D+00 E= 3.408327D+00 MO Center= 1.5D-01, 3.4D-02, 5.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.605008 4 C s 333 6.256377 12 C s 184 5.686189 7 C s 43 -5.465281 2 C s 217 -4.975694 8 C s 242 4.527862 9 C s 130 -3.174132 5 C s 97 -3.102998 4 C s 304 -2.558129 11 C s 336 -2.541828 12 C pz Vector 361 Occ=0.000000D+00 E= 3.415016D+00 MO Center= -1.6D-01, -5.8D-02, -2.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.309439 3 C s 304 3.246196 11 C s 213 3.178794 8 C s 242 -2.944470 9 C s 217 2.738146 8 C s 358 -2.509411 13 C s 39 -2.490180 2 C s 155 -2.376864 6 C s 305 -2.198471 11 C px 361 2.010513 13 C pz Vector 362 Occ=0.000000D+00 E= 3.418910D+00 MO Center= -8.0D-03, 2.6D-01, -5.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -3.225589 10 C s 155 3.207660 6 C s 329 2.680369 12 C s 97 -2.535122 4 C s 15 2.366518 1 C px 243 2.321245 9 C px 336 -1.938252 12 C pz 185 1.876505 7 C px 104 -1.740765 4 C pz 379 -1.746943 14 H s Vector 363 Occ=0.000000D+00 E= 3.427064D+00 MO Center= -1.7D-01, 1.5D-01, -5.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.241309 1 C s 130 5.382234 5 C s 304 5.205012 11 C s 43 4.714253 2 C s 41 4.600767 2 C py 217 4.393266 8 C s 214 4.149137 8 C px 184 -4.110771 7 C s 242 -3.581816 9 C s 70 -3.417934 3 C py Vector 364 Occ=0.000000D+00 E= 3.456307D+00 MO Center= 1.5D-01, 2.3D-01, -6.5D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.966547 1 C s 242 -1.663268 9 C s 41 1.647060 2 C py 214 1.582242 8 C px 184 -1.466908 7 C s 329 1.463640 12 C s 97 1.231873 4 C s 216 -1.224407 8 C pz 218 1.199341 8 C px 359 -1.163828 13 C px Vector 365 Occ=0.000000D+00 E= 3.460179D+00 MO Center= -1.8D-02, -2.6D-01, 4.3D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -3.891339 10 C s 155 3.804229 6 C s 126 -2.448888 5 C s 300 2.440105 11 C s 469 2.140227 23 H s 419 -2.033677 18 H s 301 -1.594107 11 C px 242 1.579457 9 C s 184 -1.557177 7 C s 214 1.509911 8 C px Vector 366 Occ=0.000000D+00 E= 3.476894D+00 MO Center= 4.7D-02, 3.1D-02, 3.7D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.691867 1 C s 329 -5.907453 12 C s 97 -5.713369 4 C s 300 4.547278 11 C s 126 4.285971 5 C s 213 -3.904721 8 C s 39 -3.617097 2 C s 130 -3.371330 5 C s 304 -3.362353 11 C s 6 -2.911665 1 C s Vector 367 Occ=0.000000D+00 E= 3.503454D+00 MO Center= 5.3D-01, -2.0D-01, 1.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -5.044858 9 C s 130 4.843818 5 C s 304 4.631266 11 C s 271 4.397664 10 C s 184 -3.444443 7 C s 275 -2.711165 10 C s 300 -2.560006 11 C s 41 2.465582 2 C py 213 2.465819 8 C s 10 2.430135 1 C s Vector 368 Occ=0.000000D+00 E= 3.505371D+00 MO Center= -6.7D-01, -1.3D-01, -6.8D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.846908 5 C s 300 -6.380947 11 C s 39 -6.164947 2 C s 155 -5.246793 6 C s 213 5.145256 8 C s 97 -4.582262 4 C s 329 4.536582 12 C s 184 4.454029 7 C s 271 3.296104 10 C s 439 2.712173 20 H s Vector 369 Occ=0.000000D+00 E= 3.518639D+00 MO Center= -1.2D-01, 3.1D-02, 1.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -6.016392 8 C s 39 5.881762 2 C s 126 -4.095318 5 C s 300 4.088062 11 C s 271 -3.970809 10 C s 155 3.603764 6 C s 130 -2.632541 5 C s 45 -2.301748 2 C py 304 2.251411 11 C s 242 2.222420 9 C s Vector 370 Occ=0.000000D+00 E= 3.525439D+00 MO Center= 2.2D-01, 1.9D-01, -6.8D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 4.203059 11 C s 218 3.774127 8 C px 130 -3.631081 5 C s 217 3.029938 8 C s 43 -2.747668 2 C s 45 -2.730316 2 C py 362 -2.713242 13 C s 333 -2.642328 12 C s 41 -2.539515 2 C py 72 2.545706 3 C s Vector 371 Occ=0.000000D+00 E= 3.533269D+00 MO Center= 1.5D-02, -2.4D-02, 2.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.291806 2 C s 217 4.018065 8 C s 10 3.746429 1 C s 101 -3.627023 4 C s 130 3.451374 5 C s 333 -3.434030 12 C s 304 3.121681 11 C s 188 -2.028726 7 C s 246 -1.904341 9 C s 214 1.889478 8 C px Vector 372 Occ=0.000000D+00 E= 3.537903D+00 MO Center= -1.6D-01, -4.8D-03, -7.2D-04, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.949720 7 C s 242 3.768070 9 C s 68 3.612514 3 C s 358 -3.415496 13 C s 216 3.075874 8 C pz 130 -2.976720 5 C s 304 2.816041 11 C s 101 2.676575 4 C s 42 2.640011 2 C pz 43 -2.356981 2 C s Vector 373 Occ=0.000000D+00 E= 3.556372D+00 MO Center= 1.6D-01, 9.0D-02, -2.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 1.905722 12 C s 101 1.870479 4 C s 217 -1.632219 8 C s 43 -1.620622 2 C s 243 1.411140 9 C px 155 -1.358924 6 C s 271 -1.305569 10 C s 40 1.235920 2 C px 214 -1.096761 8 C px 185 -1.091062 7 C px Vector 374 Occ=0.000000D+00 E= 3.564065D+00 MO Center= 6.0D-01, -2.4D-02, 3.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 2.544108 8 C px 45 -2.060774 2 C py 304 1.945711 11 C s 130 -1.862620 5 C s 68 1.673872 3 C s 159 1.633301 6 C s 43 -1.601199 2 C s 358 -1.558163 13 C s 275 -1.544098 10 C s 217 1.504144 8 C s Vector 375 Occ=0.000000D+00 E= 3.566864D+00 MO Center= 8.4D-02, -2.4D-01, 3.9D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 4.117079 8 C px 214 3.781804 8 C px 45 -3.501443 2 C py 329 3.109492 12 C s 11 3.055149 1 C px 358 -3.037468 13 C s 275 -2.969178 10 C s 345 -2.912806 12 C dxz 159 2.892948 6 C s 314 2.876765 11 C dxx Vector 376 Occ=0.000000D+00 E= 3.567736D+00 MO Center= -7.5D-01, 3.2D-01, -8.4D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.649347 1 C s 41 1.632576 2 C py 97 1.507475 4 C s 429 1.464526 19 H s 184 -1.381256 7 C s 141 -1.309481 5 C dxy 43 1.302189 2 C s 68 -1.208987 3 C s 70 -1.021025 3 C py 173 -0.998438 6 C dyz Vector 377 Occ=0.000000D+00 E= 3.576724D+00 MO Center= 6.1D-02, 2.9D-01, -6.2D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 2.944633 8 C px 45 -2.213822 2 C py 159 2.177195 6 C s 275 -2.127546 10 C s 41 -1.779931 2 C py 44 1.788092 2 C px 242 -1.693938 9 C s 11 1.594428 1 C px 216 -1.539637 8 C pz 214 1.364946 8 C px Vector 378 Occ=0.000000D+00 E= 3.588973D+00 MO Center= 1.4D-01, 2.9D-02, -3.1D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.339412 7 C s 242 5.288420 9 C s 126 3.959367 5 C s 300 3.952894 11 C s 155 -3.724271 6 C s 271 -3.649387 10 C s 39 -3.434248 2 C s 97 -3.198225 4 C s 213 -3.197755 8 C s 329 -3.199832 12 C s Vector 379 Occ=0.000000D+00 E= 3.607206D+00 MO Center= -1.7D-01, 3.6D-02, -3.9D-04, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.040973 1 C s 214 2.887203 8 C px 184 -2.498810 7 C s 242 -2.361308 9 C s 130 2.315288 5 C s 304 2.269862 11 C s 41 2.104859 2 C py 12 2.074548 1 C py 271 2.038036 10 C s 399 -2.001391 16 H s Vector 380 Occ=0.000000D+00 E= 3.608083D+00 MO Center= 3.0D-01, 1.4D-02, -2.3D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -4.266619 11 C s 126 4.052655 5 C s 329 2.405306 12 C s 258 -2.243517 9 C dxz 97 -2.199564 4 C s 469 2.187626 23 H s 419 -1.979677 18 H s 155 -1.679910 6 C s 314 -1.593985 11 C dxx 374 1.476692 13 C dxz Vector 381 Occ=0.000000D+00 E= 3.624168D+00 MO Center= 1.7D-02, -1.8D-01, 5.6D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.103130 7 C s 242 5.848746 9 C s 39 -4.196190 2 C s 213 -4.108121 8 C s 155 -3.609277 6 C s 68 3.388231 3 C s 271 -3.313155 10 C s 358 3.216364 13 C s 101 -3.026905 4 C s 333 -2.993692 12 C s Vector 382 Occ=0.000000D+00 E= 3.629885D+00 MO Center= -2.0D-01, -1.6D-01, 2.8D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.740224 1 C pz 242 -2.009841 9 C s 17 1.760040 1 C pz 11 1.690626 1 C px 379 1.621624 14 H s 389 -1.609263 15 H s 39 1.485269 2 C s 216 -1.361064 8 C pz 249 1.200711 9 C pz 41 -1.148036 2 C py Vector 383 Occ=0.000000D+00 E= 3.655015D+00 MO Center= -2.5D-01, -5.0D-01, 1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.135188 1 C s 300 -3.097874 11 C s 126 -3.021890 5 C s 271 2.645175 10 C s 155 2.441857 6 C s 214 2.019668 8 C px 12 2.004942 1 C py 97 1.968096 4 C s 329 1.938704 12 C s 439 -1.862531 20 H s Vector 384 Occ=0.000000D+00 E= 3.661970D+00 MO Center= 1.9D-01, 2.4D-01, -8.0D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.185850 3 C s 358 -1.836487 13 C s 130 -1.590740 5 C s 11 -1.541390 1 C px 28 -1.445064 1 C dyz 304 1.447493 11 C s 329 1.345648 12 C s 170 -1.273794 6 C dxy 389 -1.262871 15 H s 54 1.220143 2 C dxy Vector 385 Occ=0.000000D+00 E= 3.680643D+00 MO Center= 2.0D-01, -3.3D-01, 7.8D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.175233 3 C s 379 -2.914930 14 H s 40 2.655702 2 C px 271 2.560157 10 C s 399 2.427645 16 H s 13 -2.349778 1 C pz 42 2.315706 2 C pz 218 2.135631 8 C px 10 -2.067023 1 C s 39 -1.994311 2 C s Vector 386 Occ=0.000000D+00 E= 3.685016D+00 MO Center= -5.5D-01, -3.0D-02, 2.5D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 4.967743 13 C s 10 -3.396922 1 C s 213 -3.131400 8 C s 39 -2.507715 2 C s 389 -2.476921 15 H s 216 -2.412545 8 C pz 68 2.300549 3 C s 214 -2.233371 8 C px 6 2.216980 1 C s 217 -2.091206 8 C s Vector 387 Occ=0.000000D+00 E= 3.694428D+00 MO Center= 1.7D-01, 1.5D-01, -4.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.601261 5 C s 300 2.589972 11 C s 459 2.163683 22 H s 429 2.061470 19 H s 469 -1.960293 23 H s 232 1.907708 8 C dzz 419 -1.824173 18 H s 372 -1.795719 13 C dxx 57 1.730504 2 C dyz 314 1.735728 11 C dxx Vector 388 Occ=0.000000D+00 E= 3.709738D+00 MO Center= -4.4D-01, 1.6D-02, 9.0D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.911059 8 C s 186 1.934524 7 C py 358 -1.633856 13 C s 275 1.448763 10 C s 218 -1.426481 8 C px 155 -1.271082 6 C s 29 -1.202807 1 C dzz 156 -1.188045 6 C px 170 1.108698 6 C dxy 202 -1.075841 7 C dyz Vector 389 Occ=0.000000D+00 E= 3.712024D+00 MO Center= 2.7D-01, -9.5D-03, -4.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.770008 2 C s 213 -3.826638 8 C s 159 2.619486 6 C s 11 2.478174 1 C px 130 -2.439920 5 C s 304 2.387666 11 C s 45 -2.237096 2 C py 272 2.156815 10 C px 218 2.039985 8 C px 275 -2.035549 10 C s Vector 390 Occ=0.000000D+00 E= 3.744833D+00 MO Center= -1.2D-01, -3.3D-01, 8.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.483992 1 C s 300 3.135109 11 C s 271 -3.058218 10 C s 130 3.001340 5 C s 155 -2.973000 6 C s 126 2.929519 5 C s 213 -2.848189 8 C s 304 2.851358 11 C s 358 2.852663 13 C s 39 -2.819606 2 C s Vector 391 Occ=0.000000D+00 E= 3.762807D+00 MO Center= 4.9D-01, -7.9D-02, -3.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.586182 1 C s 333 -4.075506 12 C s 242 -3.575257 9 C s 275 3.344111 10 C s 307 3.152007 11 C pz 130 3.133455 5 C s 184 -2.995408 7 C s 41 2.946938 2 C py 101 -2.876614 4 C s 329 2.862785 12 C s Vector 392 Occ=0.000000D+00 E= 3.766485D+00 MO Center= -1.3D-01, 1.7D-02, -4.3D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.479840 4 C s 333 -3.093166 12 C s 39 -2.854441 2 C s 184 2.858917 7 C s 304 -2.395677 11 C s 216 -2.361486 8 C pz 42 -2.206747 2 C pz 159 -2.217503 6 C s 213 2.202264 8 C s 242 -1.852881 9 C s Vector 393 Occ=0.000000D+00 E= 3.776682D+00 MO Center= -1.7D-01, -9.9D-03, -1.2D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -4.399200 11 C s 101 4.184973 4 C s 130 3.963473 5 C s 333 -3.441961 12 C s 218 3.222493 8 C px 15 2.431120 1 C px 44 2.310220 2 C px 160 2.180624 6 C px 45 -2.166218 2 C py 276 2.114208 10 C px Vector 394 Occ=0.000000D+00 E= 3.785976D+00 MO Center= -1.3D-01, -3.1D-02, 1.0D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.340078 1 C s 213 -3.011020 8 C s 184 -2.416847 7 C s 39 -2.360073 2 C s 358 2.237215 13 C s 216 -2.067813 8 C pz 41 2.036036 2 C py 68 1.780325 3 C s 242 -1.612293 9 C s 333 -1.584936 12 C s Vector 395 Occ=0.000000D+00 E= 3.795156D+00 MO Center= -1.5D-01, -8.6D-02, 6.6D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -5.599480 9 C s 184 5.150242 7 C s 214 4.033278 8 C px 271 3.993375 10 C s 41 -3.620484 2 C py 300 -3.447938 11 C s 304 3.357556 11 C s 155 -3.156528 6 C s 130 -3.109575 5 C s 126 2.540651 5 C s Vector 396 Occ=0.000000D+00 E= 3.809112D+00 MO Center= 2.4D-01, 4.0D-02, -4.6D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 7.684556 13 C s 300 6.300709 11 C s 329 -5.957147 12 C s 271 -5.449182 10 C s 68 5.392408 3 C s 213 -5.210168 8 C s 214 -4.983904 8 C px 126 4.685345 5 C s 97 -4.192732 4 C s 155 -4.051297 6 C s Vector 397 Occ=0.000000D+00 E= 3.821344D+00 MO Center= -2.5D-01, -7.2D-02, 3.3D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 16.878302 2 C s 213 -15.910004 8 C s 68 -15.109685 3 C s 358 13.695151 13 C s 184 -13.394480 7 C s 126 -13.269230 5 C s 242 13.048509 9 C s 97 12.909057 4 C s 155 12.325542 6 C s 300 12.209071 11 C s Vector 398 Occ=0.000000D+00 E= 3.851864D+00 MO Center= -2.0D-01, -4.3D-01, 1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.714903 3 C s 275 3.142600 10 C s 155 -3.024207 6 C s 126 2.711445 5 C s 159 -2.702582 6 C s 97 -2.676563 4 C s 358 -2.479471 13 C s 333 -2.228050 12 C s 184 2.177560 7 C s 307 2.036505 11 C pz Vector 399 Occ=0.000000D+00 E= 3.856687D+00 MO Center= 1.2D-01, 9.2D-02, -3.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -14.429992 9 C s 213 13.946413 8 C s 184 -13.835754 7 C s 39 13.464001 2 C s 271 13.016752 10 C s 300 -12.891127 11 C s 329 12.934757 12 C s 97 12.466567 4 C s 155 12.480709 6 C s 126 -12.417640 5 C s Vector 400 Occ=0.000000D+00 E= 3.915187D+00 MO Center= -3.7D-01, -7.3D-01, 1.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.405429 2 C s 68 -6.615490 3 C s 213 5.270204 8 C s 184 -4.983869 7 C s 358 -4.706467 13 C s 97 3.500029 4 C s 126 -3.486898 5 C s 155 3.181088 6 C s 35 -2.658781 2 C s 141 2.570605 5 C dxy Vector 401 Occ=0.000000D+00 E= 3.919863D+00 MO Center= -7.6D-02, -3.1D-01, 8.7D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.977835 9 C s 271 -5.811953 10 C s 155 5.357226 6 C s 300 5.377971 11 C s 213 -5.239489 8 C s 358 5.261639 13 C s 345 -5.007845 12 C dxz 184 -4.886420 7 C s 329 -4.769022 12 C s 126 -4.723082 5 C s Vector 402 Occ=0.000000D+00 E= 3.923479D+00 MO Center= -2.5D-01, -3.6D-01, 9.9D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 4.053176 8 C s 43 3.834338 2 C s 229 -2.546737 8 C dxz 10 2.455947 1 C s 57 2.275129 2 C dyz 26 -2.184235 1 C dxz 363 2.187786 13 C px 186 2.086965 7 C py 333 -2.061524 12 C s 103 2.017232 4 C py Vector 403 Occ=0.000000D+00 E= 3.953995D+00 MO Center= 3.0D-01, 4.2D-01, -1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 1.736092 8 C s 43 1.727056 2 C s 10 1.454583 1 C s 188 -1.035742 7 C s 246 -1.024527 9 C s 242 -1.006074 9 C s 184 -0.969119 7 C s 333 -0.957352 12 C s 159 -0.900983 6 C s 101 -0.879371 4 C s Vector 404 Occ=0.000000D+00 E= 3.966029D+00 MO Center= 2.2D-01, 5.9D-01, -1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.168383 6 C s 271 -1.152842 10 C s 304 -1.041390 11 C s 97 1.006250 4 C s 329 -0.982946 12 C s 44 -0.938894 2 C px 218 -0.941665 8 C px 130 0.936324 5 C s 126 -0.861532 5 C s 300 0.841025 11 C s Vector 405 Occ=0.000000D+00 E= 3.969125D+00 MO Center= -3.0D-01, -6.9D-01, 1.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.076264 6 C s 275 -4.046816 10 C s 218 3.569797 8 C px 45 -2.818615 2 C py 287 2.554654 10 C dxz 15 2.532260 1 C px 345 -2.384288 12 C dxz 141 2.241833 5 C dxy 113 2.128936 4 C dxz 44 1.980437 2 C px Vector 406 Occ=0.000000D+00 E= 3.983230D+00 MO Center= -1.1D-02, -1.4D-01, 4.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.879058 3 C s 358 -4.421910 13 C s 97 -3.274132 4 C s 329 3.225835 12 C s 271 2.683906 10 C s 155 -2.650828 6 C s 39 -2.637296 2 C s 126 2.488531 5 C s 300 -2.459108 11 C s 213 2.348252 8 C s Vector 407 Occ=0.000000D+00 E= 3.992134D+00 MO Center= 2.3D-01, 2.7D-01, -6.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.450279 1 C s 304 -1.024998 11 C s 130 -0.959100 5 C s 45 -0.880248 2 C py 159 0.849246 6 C s 217 -0.848014 8 C s 43 -0.784843 2 C s 188 0.780773 7 C s 246 0.658551 9 C s 214 0.651580 8 C px Vector 408 Occ=0.000000D+00 E= 3.997798D+00 MO Center= 1.5D-01, 4.7D-01, -1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.234596 3 C s 358 -1.895657 13 C s 97 -1.773624 4 C s 329 1.719269 12 C s 271 1.454335 10 C s 155 -1.446270 6 C s 214 1.343243 8 C px 126 1.249540 5 C s 300 -1.237678 11 C s 40 1.138295 2 C px Vector 409 Occ=0.000000D+00 E= 4.004876D+00 MO Center= -2.9D-02, -2.1D-01, 8.6D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.601891 13 C s 68 2.469082 3 C s 374 2.407159 13 C dxz 399 2.407332 16 H s 39 -2.351581 2 C s 159 -2.300997 6 C s 489 2.308074 25 H s 333 2.284734 12 C s 213 -2.258238 8 C s 101 2.239908 4 C s Vector 410 Occ=0.000000D+00 E= 4.010068D+00 MO Center= 1.0D-01, 4.5D-01, -9.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.581557 8 C s 43 2.534254 2 C s 101 -1.689958 4 C s 333 -1.674936 12 C s 184 -1.152614 7 C s 186 1.158212 7 C py 246 -1.133021 9 C s 363 1.117752 13 C px 188 -1.090959 7 C s 39 1.028507 2 C s Vector 411 Occ=0.000000D+00 E= 4.019194D+00 MO Center= 4.4D-01, 3.3D-01, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.450289 8 C s 358 -2.151613 13 C s 304 1.981488 11 C s 218 1.880236 8 C px 333 -1.319396 12 C s 399 -1.214199 16 H s 362 -1.184011 13 C s 214 1.177716 8 C px 217 1.138188 8 C s 439 1.048270 20 H s Vector 412 Occ=0.000000D+00 E= 4.020256D+00 MO Center= -3.2D-01, 5.0D-01, -2.7D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.692395 2 C s 130 2.301819 5 C s 68 -1.926405 3 C s 304 1.918755 11 C s 45 1.871028 2 C py 213 1.385976 8 C s 43 1.251811 2 C s 101 -1.209894 4 C s 72 -1.202155 3 C s 184 -1.164798 7 C s Vector 413 Occ=0.000000D+00 E= 4.039554D+00 MO Center= 7.4D-01, -2.9D-01, 2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.733216 1 C s 41 1.120838 2 C py 184 -0.911061 7 C s 39 0.763651 2 C s 40 -0.764377 2 C px 214 0.756902 8 C px 185 0.695200 7 C px 155 0.619715 6 C s 126 -0.602822 5 C s 219 -0.551554 8 C py Vector 414 Occ=0.000000D+00 E= 4.044767D+00 MO Center= -9.2D-01, -3.5D-01, -1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 -2.369804 8 C px 45 2.280205 2 C py 242 2.122522 9 C s 159 -2.095886 6 C s 275 2.065561 10 C s 15 -1.892831 1 C px 184 -1.899076 7 C s 39 1.801106 2 C s 213 -1.714562 8 C s 214 -1.681062 8 C px Vector 415 Occ=0.000000D+00 E= 4.057089D+00 MO Center= -7.4D-02, -1.8D-01, 2.7D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.267400 7 C s 242 -5.241643 9 C s 68 4.982003 3 C s 39 -4.634631 2 C s 97 -4.597023 4 C s 358 -4.569488 13 C s 213 4.317844 8 C s 329 4.279447 12 C s 155 -3.389085 6 C s 271 3.025071 10 C s Vector 416 Occ=0.000000D+00 E= 4.067724D+00 MO Center= -1.3D-01, -4.5D-01, 1.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 4.668685 12 C s 101 4.513741 4 C s 358 -4.297984 13 C s 213 4.226862 8 C s 217 -3.983201 8 C s 43 -3.905704 2 C s 39 3.414974 2 C s 271 3.203662 10 C s 68 -3.039762 3 C s 155 2.979071 6 C s Vector 417 Occ=0.000000D+00 E= 4.082741D+00 MO Center= 5.5D-02, 9.3D-02, -8.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.827569 3 C s 358 -2.266983 13 C s 13 -1.934600 1 C pz 489 -1.813009 25 H s 399 1.781944 16 H s 419 -1.776217 18 H s 314 -1.716041 11 C dxx 459 -1.696966 22 H s 17 -1.683100 1 C pz 469 1.666997 23 H s Vector 418 Occ=0.000000D+00 E= 4.089688D+00 MO Center= 1.3D+00, -3.4D-01, -7.7D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.311897 10 C s 155 -4.389232 6 C s 459 4.371472 22 H s 290 -3.639838 10 C dzz 479 -3.558551 24 H s 68 3.402176 3 C s 39 -3.328768 2 C s 242 -3.275423 9 C s 267 -3.230959 10 C s 345 3.205393 12 C dxz Vector 419 Occ=0.000000D+00 E= 4.090823D+00 MO Center= -1.0D+00, 7.5D-01, -4.6D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.581580 6 C s 429 3.920158 19 H s 409 -3.534160 17 H s 173 -3.103082 6 C dyz 113 2.910529 4 C dxz 151 -2.796441 6 C s 126 -2.526322 5 C s 172 -2.288796 6 C dyy 174 -2.057742 6 C dzz 93 1.993896 4 C s Vector 420 Occ=0.000000D+00 E= 4.099883D+00 MO Center= 2.4D-02, 3.8D-01, -9.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 4.609288 11 C s 126 4.288175 5 C s 329 -4.280661 12 C s 97 -4.135854 4 C s 419 3.941391 18 H s 469 3.949339 23 H s 314 -3.757668 11 C dxx 409 -3.456501 17 H s 479 -3.214632 24 H s 439 -3.096317 20 H s Vector 421 Occ=0.000000D+00 E= 4.126191D+00 MO Center= 3.7D-02, 3.8D-03, -1.7D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 7.723595 11 C s 126 -7.683922 5 C s 329 -7.238155 12 C s 97 7.169337 4 C s 39 6.035542 2 C s 213 -5.957966 8 C s 155 4.914723 6 C s 271 -4.913432 10 C s 358 4.874950 13 C s 68 -4.813139 3 C s Vector 422 Occ=0.000000D+00 E= 4.132718D+00 MO Center= 1.2D+00, -6.4D-01, 8.7D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 10.665228 9 C s 271 -6.864221 10 C s 213 -5.318501 8 C s 184 5.021441 7 C s 300 4.669348 11 C s 155 -4.343659 6 C s 238 -4.008866 9 C s 449 3.830136 21 H s 126 3.625347 5 C s 261 -3.444403 9 C dzz Vector 423 Occ=0.000000D+00 E= 4.134920D+00 MO Center= -1.3D+00, 6.6D-01, -9.6D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.245983 7 C s 155 -5.358164 6 C s 439 4.514982 20 H s 39 -4.486718 2 C s 180 -4.259495 7 C s 242 -3.855774 9 C s 203 -3.390947 7 C dzz 68 -3.355780 3 C s 200 -3.271840 7 C dxz 399 -3.217016 16 H s Vector 424 Occ=0.000000D+00 E= 4.166714D+00 MO Center= -2.4D-01, -3.8D-01, 7.3D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.951378 6 C s 271 -3.749965 10 C s 126 -3.237270 5 C s 300 3.050406 11 C s 304 -3.016396 11 C s 130 2.997032 5 C s 97 2.825163 4 C s 43 2.334365 2 C s 329 -2.282329 12 C s 68 -2.115408 3 C s Vector 425 Occ=0.000000D+00 E= 4.184776D+00 MO Center= 4.3D-01, -4.2D-01, 1.7D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 9.276841 12 C s 358 -8.423758 13 C s 300 -8.063701 11 C s 271 7.077921 10 C s 97 4.567105 4 C s 126 -4.130702 5 C s 213 3.944508 8 C s 155 3.831418 6 C s 242 -3.550531 9 C s 325 -3.340312 12 C s Vector 426 Occ=0.000000D+00 E= 4.185863D+00 MO Center= -5.4D-01, 1.2D-01, 1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.328885 3 C s 97 -10.790784 4 C s 126 9.149585 5 C s 358 -9.056939 13 C s 39 -7.787507 2 C s 155 -7.502531 6 C s 329 6.720270 12 C s 213 5.977960 8 C s 184 5.335430 7 C s 300 -5.350698 11 C s Vector 427 Occ=0.000000D+00 E= 4.216537D+00 MO Center= -1.4D-01, -4.3D-01, 1.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 7.062818 11 C s 126 6.676576 5 C s 213 -5.921008 8 C s 242 5.328479 9 C s 39 -5.281837 2 C s 271 -5.005425 10 C s 184 4.865801 7 C s 155 -4.781603 6 C s 358 4.670250 13 C s 329 -4.495094 12 C s Vector 428 Occ=0.000000D+00 E= 4.232491D+00 MO Center= 2.6D-01, 1.5D-01, -4.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 7.452935 9 C s 329 -6.971258 12 C s 184 6.874392 7 C s 97 -6.363450 4 C s 358 5.126740 13 C s 68 5.087717 3 C s 271 -4.463537 10 C s 155 -3.967762 6 C s 6 -3.687473 1 C s 217 -2.960483 8 C s Vector 429 Occ=0.000000D+00 E= 4.249051D+00 MO Center= 3.0D-01, 5.7D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.430959 3 C s 358 -5.333667 13 C s 271 3.954482 10 C s 155 -3.875578 6 C s 218 2.946549 8 C px 243 -2.485072 9 C px 39 -2.400634 2 C s 101 2.390201 4 C s 213 2.348842 8 C s 242 -2.331657 9 C s Vector 430 Occ=0.000000D+00 E= 4.255629D+00 MO Center= 2.3D-02, 5.0D-01, -9.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.159799 4 C s 184 -3.792909 7 C s 329 -3.771644 12 C s 242 3.185615 9 C s 130 2.304894 5 C s 272 2.092906 10 C px 304 -2.063661 11 C s 333 2.073875 12 C s 101 -2.032758 4 C s 303 1.867503 11 C pz Vector 431 Occ=0.000000D+00 E= 4.265273D+00 MO Center= 1.1D-01, 2.8D-01, -8.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.285474 6 C s 271 4.166778 10 C s 68 -3.314176 3 C s 358 -3.130786 13 C s 43 2.444307 2 C s 99 -2.410679 4 C py 217 2.309387 8 C s 10 -2.291090 1 C s 101 -2.254340 4 C s 303 2.211025 11 C pz Vector 432 Occ=0.000000D+00 E= 4.284861D+00 MO Center= -2.3D-01, -5.6D-01, 1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.704073 5 C s 155 -6.701125 6 C s 271 6.683722 10 C s 300 -6.548126 11 C s 184 4.710890 7 C s 242 -4.524728 9 C s 151 3.212314 6 C s 39 -3.142299 2 C s 267 -3.106963 10 C s 97 -2.953223 4 C s Vector 433 Occ=0.000000D+00 E= 4.297172D+00 MO Center= -2.3D-01, -5.9D-01, 1.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.022824 1 C s 43 3.938238 2 C s 217 3.561038 8 C s 275 -3.390036 10 C s 159 -3.273048 6 C s 213 -2.961912 8 C s 358 2.765780 13 C s 469 2.521732 23 H s 329 -2.388627 12 C s 188 -2.353543 7 C s Vector 434 Occ=0.000000D+00 E= 4.313758D+00 MO Center= -3.7D-01, -4.7D-01, 4.2D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.848028 2 C s 213 -5.527400 8 C s 68 -5.474960 3 C s 358 5.249321 13 C s 159 4.623460 6 C s 275 -4.346976 10 C s 45 -3.606828 2 C py 218 3.206204 8 C px 216 -3.004510 8 C pz 15 2.766125 1 C px Vector 435 Occ=0.000000D+00 E= 4.329558D+00 MO Center= -4.2D-02, -4.5D-01, 1.9D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.731475 1 C s 56 -3.537228 2 C dyy 227 -3.209330 8 C dxx 304 -3.200782 11 C s 229 3.119992 8 C dxz 184 -3.104432 7 C s 130 -2.895938 5 C s 238 2.903631 9 C s 24 2.860198 1 C dxx 218 -2.816361 8 C px Vector 436 Occ=0.000000D+00 E= 4.359611D+00 MO Center= -1.8D-01, -2.9D-01, 7.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 6.220714 5 C s 304 5.868045 11 C s 10 -4.861441 1 C s 101 -4.251318 4 C s 333 -4.030596 12 C s 419 3.243534 18 H s 469 3.209329 23 H s 99 3.054835 4 C py 72 -3.000971 3 C s 186 -2.938434 7 C py Vector 437 Occ=0.000000D+00 E= 4.369342D+00 MO Center= -1.5D-01, -9.2D-02, 8.5D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.175700 2 C s 126 3.644225 5 C s 300 3.649526 11 C s 213 3.499021 8 C s 101 3.204021 4 C s 217 -3.098249 8 C s 43 -3.034790 2 C s 333 2.895096 12 C s 319 -2.774348 11 C dzz 155 -2.608543 6 C s Vector 438 Occ=0.000000D+00 E= 4.378608D+00 MO Center= 2.8D-01, 2.1D-01, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 4.663829 8 C pz 186 4.420032 7 C py 272 -4.252035 10 C px 303 -3.769635 11 C pz 243 -3.691388 9 C px 275 3.437910 10 C s 359 3.311692 13 C px 99 -3.213076 4 C py 42 3.178169 2 C pz 245 3.190152 9 C pz Vector 439 Occ=0.000000D+00 E= 4.414574D+00 MO Center= -1.2D-01, -1.7D-01, 4.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.052864 13 C px 419 -3.690754 18 H s 330 3.657359 12 C px 409 3.650168 17 H s 479 -3.667745 24 H s 469 3.612613 23 H s 122 3.585970 5 C s 216 3.490582 8 C pz 93 -3.458960 4 C s 296 -3.423266 11 C s Vector 440 Occ=0.000000D+00 E= 4.458636D+00 MO Center= -1.7D-01, -1.6D-01, 8.8D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 -5.652028 8 C pz 186 5.278938 7 C py 359 -5.124449 13 C px 243 4.593247 9 C px 42 4.558033 2 C pz 43 4.414408 2 C s 272 4.402278 10 C px 217 4.284870 8 C s 159 -4.184090 6 C s 69 3.978667 3 C px Vector 441 Occ=0.000000D+00 E= 4.491492D+00 MO Center= 3.6D-01, -7.1D-02, -2.7D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 4.885876 22 H s 449 -4.645295 21 H s 489 4.469350 25 H s 345 4.422535 12 C dxz 258 4.277571 9 C dxz 429 4.083004 19 H s 399 3.938982 16 H s 439 -3.944439 20 H s 333 -3.918208 12 C s 479 -3.924135 24 H s Vector 442 Occ=0.000000D+00 E= 4.497440D+00 MO Center= -2.2D-01, 3.3D-01, -4.7D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 429 5.393197 19 H s 439 -4.951813 20 H s 459 -4.833739 22 H s 200 4.404167 7 C dxz 449 4.334716 21 H s 86 -4.278335 3 C dyz 173 -4.192655 6 C dyz 399 3.789516 16 H s 97 3.700468 4 C s 113 3.599706 4 C dxz Vector 443 Occ=0.000000D+00 E= 4.550784D+00 MO Center= -1.6D-01, -3.3D-01, 9.3D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.982524 2 C s 213 -7.013767 8 C s 232 3.786533 8 C dzz 209 3.746278 8 C s 35 -3.706235 2 C s 300 3.677598 11 C s 126 -3.562631 5 C s 354 -3.555731 13 C s 64 3.511510 3 C s 201 3.470819 7 C dyy Vector 444 Occ=0.000000D+00 E= 4.582676D+00 MO Center= -1.5D-02, -7.2D-02, 2.0D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 8.400473 8 C s 39 8.081171 2 C s 242 -7.895464 9 C s 184 -7.658809 7 C s 97 5.779873 4 C s 271 5.701487 10 C s 329 5.687383 12 C s 10 -5.619776 1 C s 155 5.551682 6 C s 232 -5.378855 8 C dzz Vector 445 Occ=0.000000D+00 E= 4.668536D+00 MO Center= -2.0D-02, -1.7D-01, 4.6D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.643172 7 C s 242 -6.450096 9 C s 39 -5.552029 2 C s 358 -5.364584 13 C s 68 5.336894 3 C s 213 5.193128 8 C s 54 4.425664 2 C dxy 258 -4.095859 9 C dxz 155 -3.893976 6 C s 271 3.835643 10 C s Vector 446 Occ=0.000000D+00 E= 4.702037D+00 MO Center= 1.2D-01, -6.1D-02, 4.5D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 1.875808 9 C s 329 -1.856471 12 C s 184 -1.844098 7 C s 97 1.807385 4 C s 358 -1.473249 13 C s 489 1.478002 25 H s 399 -1.401404 16 H s 68 1.346933 3 C s 101 1.265896 4 C s 333 -1.265796 12 C s Vector 447 Occ=0.000000D+00 E= 4.710499D+00 MO Center= 1.4D-01, 6.9D-01, -1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.019041 6 C s 271 2.825551 10 C s 130 2.426574 5 C s 304 2.281083 11 C s 68 -1.973973 3 C s 86 -1.745611 3 C dyz 358 -1.724428 13 C s 45 1.713292 2 C py 399 1.581465 16 H s 218 1.545405 8 C px Vector 448 Occ=0.000000D+00 E= 4.717099D+00 MO Center= -1.6D-01, -1.4D-02, -1.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 3.373635 5 C s 304 3.224346 11 C s 439 2.305429 20 H s 449 2.205716 21 H s 218 2.062534 8 C px 45 2.044820 2 C py 159 -1.889440 6 C s 200 -1.897878 7 C dxz 275 -1.894228 10 C s 97 1.787510 4 C s Vector 449 Occ=0.000000D+00 E= 4.733402D+00 MO Center= 3.0D-01, 4.0D-01, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 5.774249 8 C px 304 4.654281 11 C s 45 -4.433494 2 C py 130 -4.449270 5 C s 39 4.211087 2 C s 213 -4.125540 8 C s 275 -3.406947 10 C s 159 3.373991 6 C s 44 3.288573 2 C px 43 -3.244197 2 C s Vector 450 Occ=0.000000D+00 E= 4.849258D+00 MO Center= -1.4D-01, -3.0D-01, 8.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.783588 1 C s 6 -3.862062 1 C s 43 -3.698995 2 C s 217 -3.690289 8 C s 227 3.058874 8 C dxx 304 -3.072443 11 C s 130 -3.035247 5 C s 54 -2.781302 2 C dxy 101 2.431914 4 C s 258 -2.424505 9 C dxz Vector 451 Occ=0.000000D+00 E= 4.979142D+00 MO Center= -1.6D-01, -3.7D-01, 1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.704846 2 C s 213 -3.627382 8 C s 218 -2.914807 8 C px 45 2.251784 2 C py 44 -1.678099 2 C px 15 -1.656502 1 C px 209 1.659642 8 C s 35 -1.634059 2 C s 210 1.565229 8 C px 333 1.520124 12 C s Vector 452 Occ=0.000000D+00 E= 5.023086D+00 MO Center= -4.0D-01, -8.6D-01, 2.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 3.091461 5 C s 304 3.088470 11 C s 45 2.213815 2 C py 218 2.148408 8 C px 10 2.031879 1 C s 74 -1.690094 3 C py 275 -1.605060 10 C s 159 -1.596922 6 C s 6 -1.479744 1 C s 213 1.378578 8 C s Vector 453 Occ=0.000000D+00 E= 5.107427D+00 MO Center= -1.0D-01, -4.7D-01, 1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -2.797930 11 C s 130 2.681233 5 C s 15 1.872574 1 C px 217 -1.843167 8 C s 43 1.675306 2 C s 363 1.426749 13 C px 64 1.377523 3 C s 74 -1.340732 3 C py 354 -1.336771 13 C s 305 1.293587 11 C px Vector 454 Occ=0.000000D+00 E= 5.111513D+00 MO Center= 8.3D-01, 1.3D-01, -1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 1.412146 13 C dxz 258 1.356553 9 C dxz 299 -1.298043 11 C pz 316 1.287533 11 C dxz 216 -1.265576 8 C pz 270 -1.226630 10 C pz 449 -1.213652 21 H s 328 -1.177826 12 C pz 212 -1.155405 8 C pz 267 -1.128185 10 C s Vector 455 Occ=0.000000D+00 E= 5.112896D+00 MO Center= -4.7D-01, 7.2D-01, -1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 439 1.259756 20 H s 151 1.187799 6 C s 200 -1.171225 7 C dxz 258 1.164854 9 C dxz 399 -1.144043 16 H s 374 1.063465 13 C dxz 93 -1.050742 4 C s 125 -1.019110 5 C pz 86 0.996080 3 C dyz 449 -0.994311 21 H s Vector 456 Occ=0.000000D+00 E= 5.129356D+00 MO Center= -6.8D-02, 5.8D-01, -9.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.002232 4 C s 43 -2.918338 2 C s 10 2.831373 1 C s 333 2.805099 12 C s 217 -2.642148 8 C s 6 -1.610259 1 C s 249 1.373721 9 C pz 363 -1.349767 13 C px 122 1.313824 5 C s 409 1.264502 17 H s Vector 457 Occ=0.000000D+00 E= 5.136078D+00 MO Center= 3.7D-01, 2.6D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -1.892798 11 C s 130 1.877888 5 C s 217 -1.569673 8 C s 479 1.512135 24 H s 409 -1.420832 17 H s 296 1.392431 11 C s 333 1.389741 12 C s 348 -1.338635 12 C dzz 72 -1.327070 3 C s 113 1.316192 4 C dxz Vector 458 Occ=0.000000D+00 E= 5.180825D+00 MO Center= -1.2D-01, -3.1D-01, 6.9D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 -2.004395 9 C s 180 -1.951724 7 C s 57 1.829562 2 C dyz 459 -1.802262 22 H s 429 -1.785786 19 H s 229 -1.746977 8 C dxz 261 -1.588263 9 C dzz 173 1.546299 6 C dyz 26 -1.524244 1 C dxz 304 -1.531645 11 C s Vector 459 Occ=0.000000D+00 E= 5.224132D+00 MO Center= -2.0D-01, -3.4D-01, 1.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 2.126702 11 C dxx 172 2.065683 6 C dyy 180 -2.006625 7 C s 429 -2.014949 19 H s 238 1.981167 9 C s 459 1.981393 22 H s 17 -1.909514 1 C pz 143 -1.904180 5 C dyy 151 1.783901 6 C s 267 -1.776290 10 C s Vector 460 Occ=0.000000D+00 E= 5.249319D+00 MO Center= 1.6D-01, 2.7D-01, -8.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.895546 11 C dxx 141 -3.294680 5 C dxy 345 -3.281069 12 C dxz 113 -3.154554 4 C dxz 469 -3.155494 23 H s 419 -3.119752 18 H s 10 -2.897072 1 C s 479 2.769159 24 H s 173 -2.741755 6 C dyz 409 2.754129 17 H s Vector 461 Occ=0.000000D+00 E= 5.279857D+00 MO Center= -1.0D-01, -1.6D-01, 3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 345 3.414055 12 C dxz 314 -3.162478 11 C dxx 141 -2.958145 5 C dxy 113 -2.903033 4 C dxz 374 2.694636 13 C dxz 173 -2.548687 6 C dyz 54 2.491886 2 C dxy 86 2.477125 3 C dyz 419 -2.477966 18 H s 469 2.448121 23 H s Vector 462 Occ=0.000000D+00 E= 5.320094D+00 MO Center= 1.4D-01, 9.4D-02, -3.2D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 229 2.426072 8 C dxz 182 -1.956291 7 C py 212 1.851122 8 C pz 268 -1.830143 10 C px 316 1.761176 11 C dxz 299 -1.691086 11 C pz 239 -1.659688 9 C px 95 1.627557 4 C py 103 -1.615732 4 C py 355 1.593660 13 C px Vector 463 Occ=0.000000D+00 E= 5.336395D+00 MO Center= -1.8D-01, -2.0D-01, 6.1D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 2.465967 2 C dyz 229 1.988678 8 C dxz 287 -1.977032 10 C dxz 83 1.963969 3 C dxy 182 1.912322 7 C py 86 1.839323 3 C dyz 54 1.817594 2 C dxy 316 1.755418 11 C dxz 377 -1.655306 13 C dzz 258 -1.608977 9 C dxz Vector 464 Occ=0.000000D+00 E= 8.598158D+00 MO Center= 1.1D+00, -1.8D-01, -4.1D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 3.040268 11 C s 325 2.702567 12 C s 267 2.560393 10 C s 300 2.272989 11 C s 358 2.209619 13 C s 354 2.173975 13 C s 238 2.065074 9 C s 122 -2.014589 5 C s 159 1.940436 6 C s 213 1.931880 8 C s Vector 465 Occ=0.000000D+00 E= 8.603441D+00 MO Center= -8.1D-01, 7.6D-01, -1.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 3.145967 5 C s 151 2.724774 6 C s 93 2.661516 4 C s 180 2.333279 7 C s 363 -2.231714 13 C px 126 2.171332 5 C s 296 2.163433 11 C s 43 -2.128802 2 C s 217 -1.940984 8 C s 155 1.923840 6 C s Vector 466 Occ=0.000000D+00 E= 8.714471D+00 MO Center= 2.8D-01, 3.0D-02, -3.5D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 2.959564 9 C s 325 -2.950142 12 C s 93 -2.685290 4 C s 180 2.683585 7 C s 267 2.347582 10 C s 151 2.125702 6 C s 329 -2.096079 12 C s 354 -1.985699 13 C s 97 -1.882984 4 C s 358 -1.871400 13 C s Vector 467 Occ=0.000000D+00 E= 8.720474D+00 MO Center= 2.7D-02, 1.7D-03, 3.2D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 354 -2.937726 13 C s 64 2.896036 3 C s 213 -2.606594 8 C s 151 -2.565939 6 C s 267 2.548797 10 C s 39 2.353537 2 C s 304 2.310597 11 C s 130 -2.256799 5 C s 358 -2.151344 13 C s 68 2.120652 3 C s Vector 468 Occ=0.000000D+00 E= 8.728161D+00 MO Center= -1.0D-01, 1.4D-01, -1.7D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 2.768395 7 C s 238 -2.550735 9 C s 93 -2.474514 4 C s 39 2.444181 2 C s 184 2.439406 7 C s 35 2.414771 2 C s 209 -2.382630 8 C s 242 -2.393685 9 C s 213 -2.324111 8 C s 97 -2.268174 4 C s Vector 469 Occ=0.000000D+00 E= 8.736594D+00 MO Center= -1.4D-01, -2.9D-02, 6.3D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.007107 2 C s 213 2.833775 8 C s 35 2.792340 2 C s 209 2.677007 8 C s 64 2.437128 3 C s 122 -2.270179 5 C s 354 2.241914 13 C s 296 -2.163675 11 C s 126 -2.120826 5 C s 300 -2.066840 11 C s Vector 470 Occ=0.000000D+00 E= 8.877962D+00 MO Center= -5.6D-01, -1.2D+00, 3.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.464729 1 C s 6 5.790263 1 C s 21 -3.129782 1 C dyy 23 -3.140595 1 C dzz 18 -3.109552 1 C dxx 29 -3.026623 1 C dzz 27 -2.858428 1 C dyy 24 -2.786538 1 C dxx 101 2.518821 4 C s 333 2.440615 12 C s Vector 471 Occ=0.000000D+00 E= 8.946498D+00 MO Center= 1.5D-01, 6.9D-02, -2.7D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -7.528351 11 C s 130 7.437587 5 C s 217 -4.761001 8 C s 43 4.580097 2 C s 213 4.290264 8 C s 39 -4.246254 2 C s 333 4.165165 12 C s 362 4.105328 13 C s 72 -4.077940 3 C s 242 -3.992579 9 C s Vector 472 Occ=0.000000D+00 E= 8.957787D+00 MO Center= 3.4D-01, -2.3D-03, -3.2D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 6.374155 11 C s 130 5.675265 5 C s 358 4.695478 13 C s 271 4.247251 10 C s 68 4.136206 3 C s 275 -3.787773 10 C s 155 3.687005 6 C s 159 -3.351253 6 C s 246 -3.098796 9 C s 213 -2.981860 8 C s Vector 473 Occ=0.000000D+00 E= 8.966034D+00 MO Center= -1.9D-01, 2.5D-01, -2.9D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.758334 3 C s 155 4.688453 6 C s 130 4.389730 5 C s 358 -4.255095 13 C s 271 -4.166395 10 C s 159 -3.981194 6 C s 275 3.450282 10 C s 304 -3.394986 11 C s 242 2.856285 9 C s 184 -2.797784 7 C s Vector 474 Occ=0.000000D+00 E= 8.977612D+00 MO Center= -8.3D-02, 1.6D-01, -4.4D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -7.316065 4 C s 333 -7.012223 12 C s 43 6.835547 2 C s 217 6.639508 8 C s 130 5.048351 5 C s 304 4.809756 11 C s 97 4.671297 4 C s 329 4.361086 12 C s 126 -3.863882 5 C s 300 -3.798448 11 C s Vector 475 Occ=0.000000D+00 E= 9.066219D+00 MO Center= 1.1D-01, 4.8D-02, -2.0D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 5.572844 13 C s 68 -5.427912 3 C s 213 -5.247563 8 C s 329 -5.266947 12 C s 97 5.140083 4 C s 39 5.088340 2 C s 271 -4.925630 10 C s 300 4.890673 11 C s 155 4.797292 6 C s 126 -4.759203 5 C s Vector 476 Occ=0.000000D+00 E= 9.085426D+00 MO Center= -7.8D-02, 2.0D-02, -1.1D-03, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.620355 2 C s 213 5.413616 8 C s 184 -5.369513 7 C s 242 -5.250652 9 C s 68 -4.807394 3 C s 358 -4.594859 13 C s 155 4.452667 6 C s 271 4.319834 10 C s 97 4.200518 4 C s 329 4.003812 12 C s Vector 477 Occ=0.000000D+00 E= 3.476083D+01 MO Center= 6.0D-01, 5.1D-02, -5.2D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.146591 6 C s 275 -3.070183 10 C s 358 2.626415 13 C s 213 2.532222 8 C s 296 2.392478 11 C s 271 2.308877 10 C s 68 -2.286457 3 C s 300 2.264476 11 C s 242 2.216971 9 C s 325 2.180192 12 C s Vector 478 Occ=0.000000D+00 E= 3.482361D+01 MO Center= -3.7D-01, 4.3D-01, -7.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 3.591880 11 C s 363 -3.608054 13 C px 130 3.446611 5 C s 72 -3.202470 3 C s 362 -3.000112 13 C s 43 -2.640860 2 C s 97 2.523587 4 C s 122 2.472308 5 C s 217 -2.440603 8 C s 74 -2.383348 3 C py Vector 479 Occ=0.000000D+00 E= 3.577190D+01 MO Center= 1.6D-01, 2.1D-01, -5.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 7.480485 11 C s 130 7.346870 5 C s 300 -5.089452 11 C s 126 -5.036571 5 C s 10 4.887449 1 C s 217 4.104719 8 C s 43 4.017732 2 C s 333 -3.996767 12 C s 101 -3.906376 4 C s 188 -3.441069 7 C s Vector 480 Occ=0.000000D+00 E= 3.577663D+01 MO Center= 2.4D-01, 5.6D-01, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.862668 6 C s 271 4.794905 10 C s 130 4.189160 5 C s 304 4.195495 11 C s 10 3.253100 1 C s 151 3.112616 6 C s 267 3.101890 10 C s 275 -2.807420 10 C s 159 -2.764452 6 C s 329 -2.668963 12 C s Vector 481 Occ=0.000000D+00 E= 3.584448D+01 MO Center= 1.3D-01, 2.4D-01, -6.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.957843 4 C s 329 -4.940345 12 C s 155 -4.459591 6 C s 271 4.467227 10 C s 358 3.398253 13 C s 68 -3.275714 3 C s 101 -2.966511 4 C s 333 2.822870 12 C s 275 -2.776166 10 C s 159 2.761866 6 C s Vector 482 Occ=0.000000D+00 E= 3.591326D+01 MO Center= 1.0D-01, 4.5D-01, -1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -5.685693 5 C s 126 5.461544 5 C s 300 -5.343264 11 C s 304 5.192212 11 C s 122 3.458547 5 C s 296 -3.412676 11 C s 72 3.365001 3 C s 362 -3.195219 13 C s 43 -3.054973 2 C s 188 3.000182 7 C s Vector 483 Occ=0.000000D+00 E= 3.593904D+01 MO Center= 3.9D-01, -2.9D-01, 5.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.370821 9 C s 184 -4.545987 7 C s 358 -3.928071 13 C s 238 3.288423 9 C s 333 -3.084080 12 C s 354 -2.933311 13 C s 234 -2.711639 9 C s 180 -2.601810 7 C s 350 2.346877 13 C s 68 2.192711 3 C s Vector 484 Occ=0.000000D+00 E= 3.597166D+01 MO Center= -5.7D-01, -2.1D-01, 9.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.217750 3 C s 358 5.326147 13 C s 101 4.301486 4 C s 304 3.634435 11 C s 333 3.265077 12 C s 184 -3.241926 7 C s 64 3.219191 3 C s 60 -2.890420 3 C s 159 -2.813253 6 C s 180 -2.737064 7 C s Vector 485 Occ=0.000000D+00 E= 3.616622D+01 MO Center= 1.4D-02, -8.4D-03, 1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 9.016048 5 C s 304 -8.977264 11 C s 213 5.814107 8 C s 39 -5.663936 2 C s 217 -5.624507 8 C s 43 5.227562 2 C s 72 -4.025680 3 C s 362 3.924797 13 C s 155 3.818825 6 C s 271 -3.784425 10 C s Vector 486 Occ=0.000000D+00 E= 3.621380D+01 MO Center= -2.1D-01, -3.8D-01, 1.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.805224 2 C s 213 6.533093 8 C s 43 -4.485827 2 C s 217 -4.268994 8 C s 130 -3.484280 5 C s 101 3.302380 4 C s 304 -3.250160 11 C s 333 3.157773 12 C s 35 3.106222 2 C s 209 2.965588 8 C s Vector 487 Occ=0.000000D+00 E= 3.644891D+01 MO Center= -3.2D-01, -7.3D-01, 2.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.322671 1 C s 101 5.882145 4 C s 333 5.601169 12 C s 43 -5.361395 2 C s 217 -4.989672 8 C s 6 4.738114 1 C s 2 -3.499088 1 C s 363 -2.795341 13 C px 242 -2.650839 9 C s 184 -2.575832 7 C s Vector 488 Occ=0.000000D+00 E= 3.666315D+01 MO Center= -5.1D-02, -2.2D-01, 6.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -5.314144 8 C s 39 5.135131 2 C s 358 5.032941 13 C s 68 -4.957459 3 C s 184 -3.358007 7 C s 242 3.351418 9 C s 209 -2.819644 8 C s 329 -2.747677 12 C s 35 2.703777 2 C s 97 2.677071 4 C s Vector 489 Occ=0.000000D+00 E= 3.672504D+01 MO Center= -9.5D-02, -9.7D-02, 2.8D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.795644 1 C s 10 3.551509 1 C s 97 -2.890615 4 C s 329 -2.816572 12 C s 184 2.774904 7 C s 68 2.757979 3 C s 39 -2.739099 2 C s 242 2.739355 9 C s 93 -2.687598 4 C s 155 -2.646935 6 C s Final MO vectors ---------------- global array: alpha evecs[1:497,1:497], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.00755 0.00813 0.56520 0.00100 0.00070 0.00082 2 0.00597 0.00644 0.45239 0.00087 0.00060 0.00073 3 0.00005 -0.00001 -0.00004 0.00015 0.00011 -0.00005 4 0.00005 0.00004 -0.00008 0.00005 -0.00003 0.00017 5 0.00004 -0.00006 0.00002 -0.00008 0.00008 0.00002 6 0.00565 0.00577 0.03940 -0.00573 -0.00402 -0.00560 7 0.00151 -0.00106 0.00118 -0.00089 -0.00065 0.00042 8 -0.00020 0.00111 0.00258 -0.00019 0.00029 -0.00087 9 -0.00031 0.00006 -0.00072 0.00026 -0.00029 0.00002 10 0.00335 0.00358 0.05396 0.01300 0.00286 0.01287 11 -0.00268 0.00472 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2 0 0 -53.967038 -943.773909 -943.773909 1833.580781 2 1 1 0 -0.428248 343.242889 343.242889 -686.914027 2 1 0 1 2.962042 -64.215013 -64.215013 131.392067 2 0 2 0 -56.372416 -303.964942 -303.964942 551.557468 2 0 1 1 -0.638631 26.987060 26.987060 -54.612752 2 0 0 2 -53.363503 -168.686845 -168.686845 284.010188 Task times cpu: 2571.5s wall: 2576.7s 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-168013.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 45 is plotted max element 0.16288783536472273 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-168013.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 46 is plotted max element 0.15995703130553227 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: 539 539 1.90e+05 6002 1.33e+05 0 0 2.43e+04 number of processes/call 1.07e+00 2.42e+00 1.02e+00 0.00e+00 0.00e+00 bytes total: 1.12e+09 2.35e+08 5.82e+08 0.00e+00 0.00e+00 1.95e+05 bytes remote: 4.67e+08 1.89e+08 1.24e+08 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 7504536 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 370808 64080056 maximum total K-bytes 371 64081 maximum total M-bytes 1 65 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: 2575.6s wall: 2580.9s # MYMACHINENAME: Eric Bylaska - arrow6.emsl.pnl.gov :MYMACHINENAME